From 8bbc12ac7fc09753a348f3dd71b8debe47a1c2b8 Mon Sep 17 00:00:00 2001 From: kilian Date: Thu, 27 Aug 2026 14:03:24 +0200 Subject: [PATCH] Dateien nach "Butadien/p_{0,13}" hochladen --- Butadien/p_{0,13}/orca_nmr.out | 3193 +++++++++++ Butadien/p_{0,13}/orca_opt.out | 9354 +++++++++++++++++++++++++++++++ Butadien/p_{0,13}/orca_sscc.out | 5051 +++++++++++++++++ 3 files changed, 17598 insertions(+) create mode 100644 Butadien/p_{0,13}/orca_nmr.out create mode 100644 Butadien/p_{0,13}/orca_opt.out create mode 100644 Butadien/p_{0,13}/orca_sscc.out diff --git a/Butadien/p_{0,13}/orca_nmr.out b/Butadien/p_{0,13}/orca_nmr.out new file mode 100644 index 0000000..37f7e35 --- /dev/null +++ b/Butadien/p_{0,13}/orca_nmr.out @@ -0,0 +1,3193 @@ + + ***************** + * O R C A * + ***************** + + #, + ### + #### + ##### + ###### + ########, + ,,################,,,,, + ,,#################################,, + ,,##########################################,, + ,#########################################, ''#####, + ,#############################################,, '####, + ,##################################################,,,,####, + ,###########'''' ''''############################### + ,#####'' ,,,,##########,,,, '''####''' '#### + ,##' ,,,,###########################,,, '## + ' ,,###'''' '''############,,, + ,,##'' '''############,,,, ,,,,,,###'' + ,#'' '''#######################''' + ' ''''####'''' + ,#######, #######, ,#######, ## + ,#' '#, ## ## ,#' '#, #''# ,####, ,#, + ## ## ## ,#' ## #' '# #' ,# # + ## ## ####### ## ,######, #####, # + '#, ,#' ## ## '#, ,#' ,# #, #, # # + '#######' ## ## '#######' #' '# '####' # # + + + + ######################################################### + # -***- # + # Department of theory and spectroscopy # + # # + # Frank Neese # + # # + # Directorship, Architecture, Infrastructure # + # SHARK, DRIVERS # + # Core code/Algorithms in most modules # + # # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ######################################################### + + + Program Version 6.1.0 - RELEASE - + (GIT: $679e74b$) + ($2025-06-10 18:02:51 +0200$) + + + With contributions from (in alphabetic order): +[Max-Planck-Institut fuer Kohlenforschung] + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum + Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD + Dmytro Bykov : pre 5.0 version of the SCF Hessian + Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Pauline Colinet : FMM embedding + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme + Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS + Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Ingolf Harden : AUTO-CI MPn and infrastructure + Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT + Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 + Axel Koslowski : Symmetry handling + Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) + Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC + Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC + Spencer Leger : CASSCF response + Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON + Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file + Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding + Dimitrios Pantazis : SARC Basis sets + Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients + Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS + Petra Pikulova : Analytic Raman intensities + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Shashank Vittal Rao : ES-AILFT, MagRelax + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path + Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants + Bernardo de Souza : ESD, SOC TD-DFT + Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C + Van Anh Tran : RI-MP2 g-tensors + Willem Van den Heuvel : Paramagnetic NMR + Zikuan Wang : NOTCH, Electric field optimization + Frank Wennmohs : Technical directorship and infrastructure + Hang Xu : AUTO-CI-Response properties + +[FACCTs GmbH] + Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, + Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev + + APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, + DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, + MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, + Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR + +[Other institutions] + V. Asgeirsson : NEB + Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 + Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED + Martin Brehm : Molecular dynamics + Ronald Cardenas : ETS/NOCV + Martina Colucci : COVALED + Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets + Marvin Friede : D4 for Fr, Ra, Ac-Lr + Lars Goerigk : TD-DFT with DH, B97 family of functionals + Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF + Waldemar Hujo : DFT-NL + H. Jonsson : NEB + Holger Kruse : gCP + Marcel Mueller : wB97X-3c, vDZP basis set + Hagen Neugebauer : wr2SCAN, Native XTB + Gianluca Regni : ADLD/ADEX + Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis + Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN + +We gratefully acknowledge several colleagues who have allowed us to +interface, adapt or use parts of their codes: + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Frank Weinhold : gennbo (NPA and NBO analysis) + Simon Mueller : openCOSMO-RS + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + Liviu Ungur et al : ANISO software + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 7.0.0 + For citations please refer to: https://libxc.gitlab.io + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + Shared memory : Shared parallel matrices + BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED + Core in use : SapphireRapids + Copyright (c) 2011-2014, The OpenBLAS Project + + + *********************************** + * Starting time: Thu Aug 27 13:52:37 2026 + * Host name: algochem-pc1 + * Process ID: 61434 + * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,13} + *********************************** + + + +*************************************** +The coordinates will be read from file: orca_opt.xyz +*************************************** + + + +Information: The global flag for NMR shieldings has been found + ==>> will calculate the shieldings for all atoms in the system + +================================================================================ + +----- Orbital basis set information ----- +Your calculation utilizes the basis: pcSseg-3 + F. Jensen, J. Chem. Theory Comput. 11, 132 (2015). + +----- AuxJ basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxC basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxJK basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxX basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + +NOTE: Magnetic properties with GIAOs requested for meta-GGA functional + => Setting %eprnmr tau = Dobson + +================================================================================ + INPUT FILE +================================================================================ +NAME = orca_nmr.inp +| 1> !TPSS pcSseg-3 autoaux tightscf NMR +| 2> +| 3> %PAL NPROCS 10 END +| 4> +| 5> *xyzfile 0 1 orca_opt.xyz +| 6> +| 7> ****END OF INPUT**** +================================================================================ + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.647379 -1.099217 0.856867 + C 0.317340 -0.823428 -0.592442 + C -1.127542 -0.469481 -0.839018 + C -2.022904 -0.052382 0.090267 + C -3.395855 0.319892 -0.210653 + C -4.297496 0.745811 0.704061 + C 1.249144 0.269017 -1.176946 + C 2.706314 0.044601 -0.761169 + C 2.857562 0.100621 0.764947 + C 1.774394 -0.677528 1.465739 + H -0.085060 -1.696685 1.426001 + H 0.513810 -1.764348 -1.165304 + H -1.453908 -0.519712 -1.894852 + H -1.707504 0.021282 1.146825 + H -3.701995 0.242145 -1.270300 + H -5.325061 1.017500 0.419382 + H -4.030095 0.836075 1.770053 + H 1.148871 0.297636 -2.281968 + H 0.902379 1.257130 -0.802162 + H 3.367200 0.793726 -1.244323 + H 3.040069 -0.952043 -1.125828 + H 2.838334 1.159287 1.116549 + H 3.853951 -0.284909 1.072922 + H 1.930670 -0.919082 2.531350 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 1.223369 -2.077219 1.619244 + 1 C 6.0000 0 12.011 0.599686 -1.556053 -1.119553 + 2 C 6.0000 0 12.011 -2.130746 -0.887191 -1.585514 + 3 C 6.0000 0 12.011 -3.822735 -0.098988 0.170580 + 4 C 6.0000 0 12.011 -6.417236 0.604508 -0.398076 + 5 C 6.0000 0 12.011 -8.121091 1.409379 1.330482 + 6 C 6.0000 0 12.011 2.360540 0.508368 -2.224106 + 7 C 6.0000 0 12.011 5.114192 0.084284 -1.438401 + 8 C 6.0000 0 12.011 5.400010 0.190146 1.445540 + 9 C 6.0000 0 12.011 3.353119 -1.280342 2.769845 + 10 H 1.0000 0 1.008 -0.160740 -3.206270 2.694751 + 11 H 1.0000 0 1.008 0.970960 -3.334135 -2.202105 + 12 H 1.0000 0 1.008 -2.747488 -0.982113 -3.580751 + 13 H 1.0000 0 1.008 -3.226715 0.040217 2.167185 + 14 H 1.0000 0 1.008 -6.995757 0.457588 -2.400519 + 15 H 1.0000 0 1.008 -10.062907 1.922796 0.792517 + 16 H 1.0000 0 1.008 -7.615776 1.579953 3.344915 + 17 H 1.0000 0 1.008 2.171052 0.562451 -4.312295 + 18 H 1.0000 0 1.008 1.705249 2.375631 -1.515866 + 19 H 1.0000 0 1.008 6.363086 1.499925 -2.351430 + 20 H 1.0000 0 1.008 5.744898 -1.799101 -2.127507 + 21 H 1.0000 0 1.008 5.363674 2.190735 2.109972 + 22 H 1.0000 0 1.008 7.282912 -0.538400 2.027529 + 23 H 1.0000 0 1.008 3.648438 -1.736813 4.783558 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.511781032929 0.00000000 0.00000000 + C 2 1 0 1.507899929209 114.12783638 0.00000000 + C 3 2 1 1.356176720811 126.35319445 18.01683390 + C 4 3 2 1.454006611359 124.07910474 177.82604494 + C 5 4 3 1.353168573844 124.74057171 180.44662842 + C 2 1 3 1.550270846806 111.02575193 125.57075003 + C 7 2 1 1.531854256672 111.48050890 43.88860467 + C 8 7 2 1.534615340520 110.99718823 299.00114241 + C 1 2 3 1.348595393485 123.93336694 220.82151246 + H 1 2 3 1.103335130276 116.63957680 41.82118825 + H 2 1 3 1.118973537821 107.40162031 242.34898794 + H 3 2 1 1.106265499269 115.34684540 195.15349197 + H 4 3 2 1.105087486247 119.15705392 358.17715705 + H 5 4 3 1.105720606762 116.21672185 0.38417900 + H 6 5 4 1.100339436259 121.67350542 179.84020841 + H 6 5 4 1.102719288197 121.17492912 359.91099468 + H 7 2 1 1.109931233083 109.83027441 167.46811037 + H 7 2 1 1.112239323460 108.15554501 283.34402067 + H 8 7 2 1.109682999030 110.45377933 176.12245539 + H 8 7 2 1.112505213040 109.12634571 59.41269707 + H 9 8 7 1.115691436708 110.26344417 282.79553896 + H 9 8 7 1.111878150179 110.55555213 167.25073842 + H 10 1 2 1.103765068487 119.06297734 179.58735576 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.856852126692 0.00000000 0.00000000 + C 2 1 0 2.849517903565 114.12783638 0.00000000 + C 3 2 1 2.562802591532 126.35319445 18.01683390 + C 4 3 2 2.747674292380 124.07910474 177.82604494 + C 5 4 3 2.557118017593 124.74057171 180.44662842 + C 2 1 3 2.929587333866 111.02575193 125.57075003 + C 7 2 1 2.894785022192 111.48050890 43.88860467 + C 8 7 2 2.900002714498 110.99718823 299.00114241 + C 1 2 3 2.548475959155 123.93336694 220.82151246 + H 1 2 3 2.085001230156 116.63957680 41.82118825 + H 2 1 3 2.114553537587 107.40162031 242.34898794 + H 3 2 1 2.090538825024 115.34684540 195.15349197 + H 4 3 2 2.088312703031 119.15705392 358.17715705 + H 5 4 3 2.089509127413 116.21672185 0.38417900 + H 6 5 4 2.079340188883 121.67350542 179.84020841 + H 6 5 4 2.083837457284 121.17492912 359.91099468 + H 7 2 1 2.097466058013 109.83027441 167.46811037 + H 7 2 1 2.101827716717 108.15554501 283.34402067 + H 8 7 2 2.096996963636 110.45377933 176.12245539 + H 8 7 2 2.102330175206 109.12634571 59.41269707 + H 9 8 7 2.108351265340 110.26344417 282.79553896 + H 9 8 7 2.101145198130 110.55555213 167.25073842 + H 10 1 2 2.085813695630 119.06297734 179.58735576 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1} + Group 2 Type H : 9s5p2d1f contracted to 4s4p2d1f pattern {6111/2111/11/1} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H basis set group => 2 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H basis set group => 2 +--------------------------------- +AUXILIARY/C BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H basis set group => 2 +---------------------------------- +AUXILIARY/JK BASIS SET INFORMATION +---------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H basis set group => 2 +--------------------------------- +AUXILIARY/X BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H basis set group => 2 + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS + -- RI-GTO INTEGRALS CHOSEN -- +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 24 +Number of basis functions ... 1182 +Number of shells ... 354 +Maximum angular momentum ... 4 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 5178 + # of shells in Aux-J ... 1218 + Maximum angular momentum in Aux-J ... 5 +Auxiliary J/K fitting basis ... AVAILABLE + # of basis functions in Aux-JK ... 5178 + # of shells in Aux-JK ... 1218 + Maximum angular momentum in Aux-JK ... 5 +Auxiliary Correlation fitting basis ... AVAILABLE + # of basis functions in Aux-C ... 5178 + # of shells in Aux-C ... 1218 + Maximum angular momentum in Aux-C ... 5 +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 354 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 62835 +Shell pairs after pre-screening ... 47227 +Total number of primitive shell pairs ... 156605 +Primitive shell pairs kept ... 85186 + la=0 lb=0: 4912 shell pairs + la=1 lb=0: 11575 shell pairs + la=1 lb=1: 6568 shell pairs + la=2 lb=0: 5796 shell pairs + la=2 lb=1: 6524 shell pairs + la=2 lb=2: 1654 shell pairs + la=3 lb=0: 2784 shell pairs + la=3 lb=1: 2999 shell pairs + la=3 lb=2: 1506 shell pairs + la=3 lb=3: 355 shell pairs + la=4 lb=0: 854 shell pairs + la=4 lb=1: 960 shell pairs + la=4 lb=2: 483 shell pairs + la=4 lb=3: 217 shell pairs + la=4 lb=4: 40 shell pairs + +Checking whether 4 symmetric matrices of dimension 1182 fit in memory +:Max Core in MB = 4096.00 + MB in use = 67.10 + MB left = 4028.90 + MB needed = 21.34 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 1.1 sec) +Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 1.1 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 1.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 486.609997826607 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.792e-06 +Time for diagonalization ... 0.148 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.089 sec +Total time needed ... 0.247 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 109763 +Total number of batches ... 1726 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4573 +Grids setup in 0.6 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 5.2 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 123.2 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... TPSS + Correlation Functional Correlation .... TPSS + LDA part of GGA corr. LDAOpt .... PW91-LDA + Gradients option PostSCFGGA .... off + NL short-range parameter .... 5.000000 + RI-approximation to the Coulomb term is turned on + Number of AuxJ basis functions .... 5178 + + +General Settings: + Integral files IntName .... orca_nmr + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 74 + Basis Dimension Dim .... 1182 + Nuclear Repulsion ENuc .... 486.6099978266 Eh + +Convergence Acceleration: + AO-DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + MO-DIIS CNVKDIIS .... off + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 50 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 24 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold (grad. norm) .... 1.000e-05 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 1.000e-02 + NR start threshold (gradient norm) .... 1.000e-04 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Quad. conv. algorithm .... NR + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Pseudo random numbers .... off + Inactive MOs .... canonical + Orbital update algorithm .... Taylor + Preconditioner .... Diag + Full preconditioner red. dimension .... 250 + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Hessian update SOSCFHessUp .... L-BFGS + Autom. constraints SOSCFAutoConstrain .... off + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Initializing the effective Hamiltonian ... done +Setting up the integral package (SHARK) ... done +Starting the Coulomb interaction ... done ( 0.4 sec) +Making the grid ... done ( 0.2 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.4 sec) + promolecular density results + # of electrons = 73.986846010 + EX = -55.180755215 + EC = -2.409670817 + EX+EC = -57.590426033 +Transforming the Hamiltonian ... done ( 0.1 sec) +Diagonalizing the Hamiltonian ... done ( 0.2 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 1.4 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** +Finished Guess after 2.3 sec +Maximum memory used throughout the entire GUESS-calculation: 116.6 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------------------- + ORCA LEAN-SCF + memory conserving SCF solver +------------------------------------------------------------------------------------------- + +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -389.4108386565642945 0.00e+00 1.05e-03 2.00e-02 1.53e-01 0.700 7.6 + 2 -389.5374859556496290 -1.27e-01 7.56e-04 1.49e-02 7.19e-02 0.700 7.5 + ***Turning on AO-DIIS*** + 3 -389.5852754915193259 -4.78e-02 4.06e-04 9.35e-03 2.55e-02 0.700 7.5 + 4 -389.6129200428416084 -2.76e-02 9.15e-04 2.76e-02 1.46e-02 0.000 8.0 + 5 -389.6741958505862726 -6.13e-02 1.05e-04 2.34e-03 5.96e-03 0.000 8.4 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -389.6746973031488892 -5.01e-04 4.79e-05 9.76e-04 1.17e-03 8.0 + *** Restarting incremental Fock matrix formation *** + 7 -389.6747279581902035 -3.07e-05 5.91e-05 1.82e-03 2.69e-04 7.4 + 8 -389.6747244212816099 3.54e-06 2.12e-05 6.62e-04 8.76e-04 6.1 + 9 -389.6747317945888085 -7.37e-06 2.20e-05 5.72e-04 2.88e-04 5.9 + 10 -389.6747313880584329 4.07e-07 4.97e-06 2.22e-04 1.63e-04 5.8 + 11 -389.6747330366316078 -1.65e-06 6.72e-06 1.55e-04 8.01e-05 6.9 + 12 -389.6747328391954284 1.97e-07 2.86e-06 5.70e-05 1.11e-04 7.3 + 13 -389.6747331860668169 -3.47e-07 1.96e-06 8.72e-05 6.07e-06 5.5 + 14 -389.6747331362850559 4.98e-08 8.92e-07 2.26e-05 7.79e-06 5.5 + 15 -389.6747333388673837 -2.03e-07 2.30e-06 9.57e-05 1.45e-06 5.1 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 15 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -389.67473321504309 Eh -10603.58857 eV + +Components: +Nuclear Repulsion : 486.60999782660673 Eh 13241.33122 eV +Electronic Energy : -876.28473104164982 Eh -23844.91978 eV +One Electron Energy: -1488.12098622419876 Eh -40493.83070 eV +Two Electron Energy: 611.83625518254894 Eh 16648.91092 eV + +Virial components: +Potential Energy : -777.11294855121605 Eh -21146.31839 eV +Kinetic Energy : 387.43821533617302 Eh 10542.72982 eV +Virial Ratio : 2.00577257944710 + +DFT components: +N(Alpha) : 37.000031317724 electrons +N(Beta) : 37.000031317724 electrons +N(Total) : 74.000062635448 electrons +E(X) : -57.118217575156 Eh +E(C) : -2.410595749086 Eh +E(XC) : -59.528813324242 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 2.0258e-07 Tolerance : 1.0000e-08 + Last MAX-Density change ... 9.5663e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.3017e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.1653e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.4509e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 9.6689e-06 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -10.004719 -272.2422 + 1 2.0000 -9.995254 -271.9847 + 2 2.0000 -9.994297 -271.9586 + 3 2.0000 -9.994220 -271.9566 + 4 2.0000 -9.992400 -271.9070 + 5 2.0000 -9.991341 -271.8782 + 6 2.0000 -9.990268 -271.8490 + 7 2.0000 -9.988415 -271.7986 + 8 2.0000 -9.986204 -271.7384 + 9 2.0000 -9.985885 -271.7297 + 10 2.0000 -0.782676 -21.2977 + 11 2.0000 -0.743534 -20.2326 + 12 2.0000 -0.705950 -19.2099 + 13 2.0000 -0.685302 -18.6480 + 14 2.0000 -0.653862 -17.7925 + 15 2.0000 -0.583697 -15.8832 + 16 2.0000 -0.554010 -15.0754 + 17 2.0000 -0.526654 -14.3310 + 18 2.0000 -0.504716 -13.7340 + 19 2.0000 -0.467294 -12.7157 + 20 2.0000 -0.449796 -12.2396 + 21 2.0000 -0.419414 -11.4128 + 22 2.0000 -0.413017 -11.2388 + 23 2.0000 -0.395918 -10.7735 + 24 2.0000 -0.374152 -10.1812 + 25 2.0000 -0.369305 -10.0493 + 26 2.0000 -0.356870 -9.7109 + 27 2.0000 -0.348369 -9.4796 + 28 2.0000 -0.340938 -9.2774 + 29 2.0000 -0.329784 -8.9739 + 30 2.0000 -0.309563 -8.4236 + 31 2.0000 -0.295068 -8.0292 + 32 2.0000 -0.291773 -7.9395 + 33 2.0000 -0.281481 -7.6595 + 34 2.0000 -0.272531 -7.4159 + 35 2.0000 -0.220496 -6.0000 + 36 2.0000 -0.198197 -5.3932 + 37 0.0000 -0.056300 -1.5320 + 38 0.0000 -0.022502 -0.6123 + 39 0.0000 -0.004314 -0.1174 + 40 0.0000 0.003505 0.0954 + 41 0.0000 0.011949 0.3252 + 42 0.0000 0.013527 0.3681 + 43 0.0000 0.019912 0.5418 + 44 0.0000 0.025304 0.6885 + 45 0.0000 0.025631 0.6975 + 46 0.0000 0.041595 1.1319 + 47 0.0000 0.043613 1.1868 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.212572 + 1 C : 0.011969 + 2 C : -0.158992 + 3 C : -0.049539 + 4 C : -0.070752 + 5 C : -0.266323 + 6 C : -0.213891 + 7 C : -0.259894 + 8 C : -0.167864 + 9 C : -0.181257 + 10 H : 0.133354 + 11 H : 0.104371 + 12 H : 0.104640 + 13 H : 0.074922 + 14 H : 0.079447 + 15 H : 0.116755 + 16 H : 0.102498 + 17 H : 0.125222 + 18 H : 0.143095 + 19 H : 0.119837 + 20 H : 0.123210 + 21 H : 0.124915 + 22 H : 0.113500 + 23 H : 0.103349 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.278669 s : 3.278669 + pz : 0.929188 p : 2.840494 + px : 0.957023 + py : 0.954283 + dz2 : 0.009826 d : 0.084300 + dxz : 0.023795 + dyz : 0.021088 + dx2y2 : 0.012636 + dxy : 0.016955 + f0 : 0.001139 f : 0.008528 + f+1 : 0.001928 + f-1 : 0.001293 + f+2 : 0.000992 + f-2 : 0.001184 + f+3 : 0.000922 + f-3 : 0.001070 + g0 : 0.000095 g : 0.000581 + g+1 : 0.000094 + g-1 : 0.000057 + g+2 : 0.000037 + g-2 : 0.000051 + g+3 : 0.000071 + g-3 : 0.000087 + g+4 : 0.000057 + g-4 : 0.000032 + + 1 C s : 3.331725 s : 3.331725 + pz : 0.839797 p : 2.524612 + px : 0.777493 + py : 0.907322 + dz2 : 0.019046 d : 0.122249 + dxz : 0.021997 + dyz : 0.031663 + dx2y2 : 0.029094 + dxy : 0.020449 + f0 : 0.001160 f : 0.008909 + f+1 : 0.001545 + f-1 : 0.001323 + f+2 : 0.001321 + f-2 : 0.000970 + f+3 : 0.001153 + f-3 : 0.001437 + g0 : 0.000093 g : 0.000537 + g+1 : 0.000071 + g-1 : 0.000069 + g+2 : 0.000036 + g-2 : 0.000044 + g+3 : 0.000038 + g-3 : 0.000041 + g+4 : 0.000074 + g-4 : 0.000072 + + 2 C s : 3.286143 s : 3.286143 + pz : 0.969269 p : 2.783443 + px : 0.871338 + py : 0.942836 + dz2 : 0.018879 d : 0.080507 + dxz : 0.020563 + dyz : 0.007526 + dx2y2 : 0.012214 + dxy : 0.021326 + f0 : 0.001321 f : 0.008344 + f+1 : 0.001607 + f-1 : 0.000491 + f+2 : 0.001594 + f-2 : 0.001032 + f+3 : 0.001187 + f-3 : 0.001112 + g0 : 0.000060 g : 0.000554 + g+1 : 0.000128 + g-1 : 0.000011 + g+2 : 0.000079 + g-2 : 0.000066 + g+3 : 0.000072 + g-3 : 0.000060 + g+4 : 0.000045 + g-4 : 0.000033 + + 3 C s : 3.213391 s : 3.213391 + pz : 0.961865 p : 2.745355 + px : 0.850627 + py : 0.932863 + dz2 : 0.017963 d : 0.082199 + dxz : 0.017313 + dyz : 0.007724 + dx2y2 : 0.018592 + dxy : 0.020607 + f0 : 0.001307 f : 0.008011 + f+1 : 0.001455 + f-1 : 0.000480 + f+2 : 0.001576 + f-2 : 0.000899 + f+3 : 0.001228 + f-3 : 0.001066 + g0 : 0.000065 g : 0.000584 + g+1 : 0.000131 + g-1 : 0.000012 + g+2 : 0.000080 + g-2 : 0.000067 + g+3 : 0.000081 + g-3 : 0.000066 + g+4 : 0.000044 + g-4 : 0.000037 + + 4 C s : 3.191425 s : 3.191425 + pz : 0.954773 p : 2.785612 + px : 0.900252 + py : 0.930587 + dz2 : 0.018367 d : 0.085008 + dxz : 0.021175 + dyz : 0.008452 + dx2y2 : 0.015097 + dxy : 0.021917 + f0 : 0.001286 f : 0.008112 + f+1 : 0.001608 + f-1 : 0.000501 + f+2 : 0.001478 + f-2 : 0.000894 + f+3 : 0.001237 + f-3 : 0.001108 + g0 : 0.000068 g : 0.000595 + g+1 : 0.000131 + g-1 : 0.000013 + g+2 : 0.000080 + g-2 : 0.000068 + g+3 : 0.000083 + g-3 : 0.000068 + g+4 : 0.000048 + g-4 : 0.000036 + + 5 C s : 3.249332 s : 3.249332 + pz : 0.979038 p : 2.949415 + px : 0.997955 + py : 0.972422 + dz2 : 0.021206 d : 0.061565 + dxz : 0.013279 + dyz : 0.006453 + dx2y2 : 0.012165 + dxy : 0.008462 + f0 : 0.000890 f : 0.005555 + f+1 : 0.001042 + f-1 : 0.000388 + f+2 : 0.001115 + f-2 : 0.000819 + f+3 : 0.000669 + f-3 : 0.000632 + g0 : 0.000061 g : 0.000457 + g+1 : 0.000107 + g-1 : 0.000011 + g+2 : 0.000058 + g-2 : 0.000058 + g+3 : 0.000068 + g-3 : 0.000061 + g+4 : 0.000018 + g-4 : 0.000016 + + 6 C s : 3.275423 s : 3.275423 + pz : 1.002631 p : 2.822568 + px : 0.824672 + py : 0.995265 + dz2 : 0.033700 d : 0.108140 + dxz : 0.014131 + dyz : 0.013333 + dx2y2 : 0.025741 + dxy : 0.021235 + f0 : 0.000783 f : 0.007311 + f+1 : 0.001091 + f-1 : 0.000602 + f+2 : 0.001188 + f-2 : 0.001005 + f+3 : 0.001216 + f-3 : 0.001426 + g0 : 0.000090 g : 0.000448 + g+1 : 0.000045 + g-1 : 0.000044 + g+2 : 0.000023 + g-2 : 0.000023 + g+3 : 0.000051 + g-3 : 0.000030 + g+4 : 0.000060 + g-4 : 0.000082 + + 7 C s : 3.308980 s : 3.308980 + pz : 0.886001 p : 2.841761 + px : 0.909336 + py : 1.046424 + dz2 : 0.016723 d : 0.101561 + dxz : 0.024737 + dyz : 0.021644 + dx2y2 : 0.015475 + dxy : 0.022982 + f0 : 0.000982 f : 0.007139 + f+1 : 0.001682 + f-1 : 0.001114 + f+2 : 0.000944 + f-2 : 0.000768 + f+3 : 0.000697 + f-3 : 0.000952 + g0 : 0.000092 g : 0.000453 + g+1 : 0.000078 + g-1 : 0.000078 + g+2 : 0.000024 + g-2 : 0.000005 + g+3 : 0.000036 + g-3 : 0.000019 + g+4 : 0.000059 + g-4 : 0.000062 + + 8 C s : 3.263933 s : 3.263933 + pz : 0.867209 p : 2.795727 + px : 0.942070 + py : 0.986448 + dz2 : 0.016386 d : 0.100764 + dxz : 0.022432 + dyz : 0.021817 + dx2y2 : 0.028731 + dxy : 0.011400 + f0 : 0.000876 f : 0.006977 + f+1 : 0.001554 + f-1 : 0.001400 + f+2 : 0.000843 + f-2 : 0.000884 + f+3 : 0.000674 + f-3 : 0.000746 + g0 : 0.000088 g : 0.000463 + g+1 : 0.000085 + g-1 : 0.000079 + g+2 : 0.000013 + g-2 : 0.000023 + g+3 : 0.000022 + g-3 : 0.000043 + g+4 : 0.000055 + g-4 : 0.000055 + + 9 C s : 3.268323 s : 3.268323 + pz : 0.973846 p : 2.816111 + px : 0.896257 + py : 0.946008 + dz2 : 0.031018 d : 0.088083 + dxz : 0.009389 + dyz : 0.007268 + dx2y2 : 0.025385 + dxy : 0.015024 + f0 : 0.000712 f : 0.008162 + f+1 : 0.001890 + f-1 : 0.000846 + f+2 : 0.001151 + f-2 : 0.001158 + f+3 : 0.001425 + f-3 : 0.000981 + g0 : 0.000084 g : 0.000577 + g+1 : 0.000074 + g-1 : 0.000041 + g+2 : 0.000032 + g-2 : 0.000055 + g+3 : 0.000091 + g-3 : 0.000094 + g+4 : 0.000064 + g-4 : 0.000042 + + 10 H s : 0.819858 s : 0.819858 + pz : 0.012490 p : 0.041894 + px : 0.015293 + py : 0.014110 + dz2 : 0.000904 d : 0.004814 + dxz : 0.001055 + dyz : 0.000796 + dx2y2 : 0.000996 + dxy : 0.001064 + f0 : 0.000016 f : 0.000080 + f+1 : -0.000001 + f-1 : -0.000001 + f+2 : 0.000001 + f-2 : 0.000045 + f+3 : 0.000005 + f-3 : 0.000015 + + 11 H s : 0.835728 s : 0.835728 + pz : 0.017515 p : 0.053196 + px : 0.017035 + py : 0.018646 + dz2 : 0.001626 d : 0.006622 + dxz : 0.000454 + dyz : 0.001514 + dx2y2 : 0.001416 + dxy : 0.001612 + f0 : 0.000016 f : 0.000084 + f+1 : 0.000000 + f-1 : 0.000005 + f+2 : 0.000034 + f-2 : 0.000006 + f+3 : 0.000008 + f-3 : 0.000014 + + 12 H s : 0.846223 s : 0.846223 + pz : 0.015415 p : 0.043992 + px : 0.011917 + py : 0.016661 + dz2 : 0.001715 d : 0.005062 + dxz : 0.001668 + dyz : 0.001248 + dx2y2 : 0.000259 + dxy : 0.000172 + f0 : 0.000043 f : 0.000082 + f+1 : 0.000035 + f-1 : 0.000001 + f+2 : 0.000002 + f-2 : 0.000000 + f+3 : 0.000000 + f-3 : 0.000000 + + 13 H s : 0.870180 s : 0.870180 + pz : 0.018473 p : 0.049262 + px : 0.014890 + py : 0.015899 + dz2 : 0.002000 d : 0.005553 + dxz : 0.001812 + dyz : 0.001194 + dx2y2 : 0.000305 + dxy : 0.000242 + f0 : 0.000046 f : 0.000083 + f+1 : 0.000033 + f-1 : 0.000001 + f+2 : 0.000002 + f-2 : 0.000000 + f+3 : 0.000000 + f-3 : 0.000000 + + 14 H s : 0.868581 s : 0.868581 + pz : 0.018082 p : 0.046646 + px : 0.012350 + py : 0.016213 + dz2 : 0.001742 d : 0.005246 + dxz : 0.001832 + dyz : 0.001244 + dx2y2 : 0.000254 + dxy : 0.000174 + f0 : 0.000046 f : 0.000080 + f+1 : 0.000031 + f-1 : 0.000001 + f+2 : 0.000001 + f-2 : 0.000000 + f+3 : 0.000000 + f-3 : 0.000000 + + 15 H s : 0.833895 s : 0.833895 + pz : 0.010877 p : 0.044821 + px : 0.015794 + py : 0.018150 + dz2 : 0.000486 d : 0.004443 + dxz : 0.001287 + dyz : 0.000131 + dx2y2 : 0.001264 + dxy : 0.001274 + f0 : 0.000010 f : 0.000087 + f+1 : 0.000011 + f-1 : 0.000001 + f+2 : 0.000013 + f-2 : 0.000004 + f+3 : 0.000024 + f-3 : 0.000023 + + 16 H s : 0.847624 s : 0.847624 + pz : 0.016222 p : 0.045260 + px : 0.011838 + py : 0.017200 + dz2 : 0.001641 d : 0.004532 + dxz : 0.001400 + dyz : 0.001292 + dx2y2 : 0.000123 + dxy : 0.000075 + f0 : 0.000056 f : 0.000086 + f+1 : 0.000025 + f-1 : 0.000004 + f+2 : 0.000000 + f-2 : 0.000000 + f+3 : -0.000000 + f-3 : 0.000000 + + 17 H s : 0.830987 s : 0.830987 + pz : 0.010860 p : 0.038215 + px : 0.013764 + py : 0.013591 + dz2 : 0.001607 d : 0.005492 + dxz : 0.001839 + dyz : 0.001771 + dx2y2 : 0.000179 + dxy : 0.000096 + f0 : 0.000077 f : 0.000085 + f+1 : 0.000004 + f-1 : 0.000003 + f+2 : 0.000001 + f-2 : 0.000000 + f+3 : 0.000000 + f-3 : 0.000000 + + 18 H s : 0.806542 s : 0.806542 + pz : 0.013678 p : 0.044751 + px : 0.014555 + py : 0.016518 + dz2 : 0.001021 d : 0.005529 + dxz : 0.000282 + dyz : 0.001134 + dx2y2 : 0.001505 + dxy : 0.001587 + f0 : 0.000014 f : 0.000083 + f+1 : 0.000001 + f-1 : 0.000006 + f+2 : 0.000015 + f-2 : 0.000009 + f+3 : 0.000026 + f-3 : 0.000012 + + 19 H s : 0.836748 s : 0.836748 + pz : 0.013240 p : 0.037736 + px : 0.013177 + py : 0.011319 + dz2 : 0.001214 d : 0.005593 + dxz : 0.000845 + dyz : 0.000895 + dx2y2 : 0.001617 + dxy : 0.001022 + f0 : 0.000018 f : 0.000086 + f+1 : 0.000002 + f-1 : 0.000001 + f+2 : -0.000000 + f-2 : 0.000037 + f+3 : 0.000019 + f-3 : 0.000010 + + 20 H s : 0.827913 s : 0.827913 + pz : 0.015625 p : 0.043326 + px : 0.016076 + py : 0.011625 + dz2 : 0.000971 d : 0.005467 + dxz : 0.000314 + dyz : 0.001461 + dx2y2 : 0.001119 + dxy : 0.001603 + f0 : 0.000013 f : 0.000083 + f+1 : 0.000001 + f-1 : 0.000007 + f+2 : 0.000015 + f-2 : 0.000009 + f+3 : 0.000024 + f-3 : 0.000013 + + 21 H s : 0.827687 s : 0.827687 + pz : 0.014419 p : 0.041761 + px : 0.016745 + py : 0.010597 + dz2 : 0.000940 d : 0.005553 + dxz : 0.000145 + dyz : 0.001637 + dx2y2 : 0.001005 + dxy : 0.001826 + f0 : 0.000013 f : 0.000085 + f+1 : 0.000001 + f-1 : 0.000009 + f+2 : 0.000023 + f-2 : -0.000000 + f+3 : 0.000004 + f-3 : 0.000036 + + 22 H s : 0.839914 s : 0.839914 + pz : 0.013759 p : 0.040762 + px : 0.013380 + py : 0.013623 + dz2 : 0.000901 d : 0.005737 + dxz : 0.001574 + dyz : 0.000285 + dx2y2 : 0.001630 + dxy : 0.001346 + f0 : 0.000011 f : 0.000087 + f+1 : 0.000012 + f-1 : 0.000002 + f+2 : 0.000012 + f-2 : 0.000008 + f+3 : 0.000011 + f-3 : 0.000032 + + 23 H s : 0.849418 s : 0.849418 + pz : 0.015053 p : 0.042324 + px : 0.010851 + py : 0.016420 + dz2 : 0.001702 d : 0.004829 + dxz : 0.001328 + dyz : 0.001482 + dx2y2 : 0.000131 + dxy : 0.000185 + f0 : 0.000055 f : 0.000080 + f+1 : 0.000003 + f-1 : 0.000021 + f+2 : -0.000000 + f-2 : 0.000001 + f+3 : -0.000000 + f-3 : 0.000000 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.091706 + 1 C : -0.069432 + 2 C : 0.110572 + 3 C : 0.054920 + 4 C : 0.033847 + 5 C : 0.229126 + 6 C : 0.124511 + 7 C : 0.115517 + 8 C : 0.092550 + 9 C : 0.094173 + 10 H : -0.069149 + 11 H : -0.036293 + 12 H : -0.068506 + 13 H : -0.069230 + 14 H : -0.071631 + 15 H : -0.101638 + 16 H : -0.098669 + 17 H : -0.047377 + 18 H : -0.041096 + 19 H : -0.052444 + 20 H : -0.046504 + 21 H : -0.048234 + 22 H : -0.050269 + 23 H : -0.076446 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.549756 s : 2.549756 + pz : 0.933955 p : 2.755039 + px : 0.976013 + py : 0.845071 + dz2 : 0.133756 d : 0.547400 + dxz : 0.165259 + dyz : 0.104216 + dx2y2 : 0.058792 + dxy : 0.085377 + f0 : 0.008431 f : 0.053192 + f+1 : 0.014209 + f-1 : 0.007970 + f+2 : 0.006776 + f-2 : 0.006569 + f+3 : 0.003293 + f-3 : 0.005943 + g0 : 0.000398 g : 0.002907 + g+1 : 0.000373 + g-1 : 0.000311 + g+2 : 0.000325 + g-2 : 0.000261 + g+3 : 0.000157 + g-3 : 0.000495 + g+4 : 0.000354 + g-4 : 0.000233 + + 1 C s : 2.497581 s : 2.497581 + pz : 0.928904 p : 2.767155 + px : 0.916861 + py : 0.921390 + dz2 : 0.155986 d : 0.728051 + dxz : 0.140567 + dyz : 0.148770 + dx2y2 : 0.157009 + dxy : 0.125719 + f0 : 0.010679 f : 0.074268 + f+1 : 0.012930 + f-1 : 0.009542 + f+2 : 0.011881 + f-2 : 0.008614 + f+3 : 0.009386 + f-3 : 0.011237 + g0 : 0.000324 g : 0.002377 + g+1 : 0.000328 + g-1 : 0.000238 + g+2 : 0.000194 + g-2 : 0.000297 + g+3 : 0.000206 + g-3 : 0.000240 + g+4 : 0.000273 + g-4 : 0.000277 + + 2 C s : 2.554499 s : 2.554499 + pz : 0.991050 p : 2.731091 + px : 0.954712 + py : 0.785329 + dz2 : 0.157630 d : 0.548041 + dxz : 0.147476 + dyz : 0.040174 + dx2y2 : 0.095029 + dxy : 0.107732 + f0 : 0.009810 f : 0.052950 + f+1 : 0.012118 + f-1 : 0.002772 + f+2 : 0.008737 + f-2 : 0.006813 + f+3 : 0.005893 + f-3 : 0.006806 + g0 : 0.000267 g : 0.002846 + g+1 : 0.000563 + g-1 : 0.000131 + g+2 : 0.000285 + g-2 : 0.000219 + g+3 : 0.000350 + g-3 : 0.000339 + g+4 : 0.000407 + g-4 : 0.000285 + + 3 C s : 2.554076 s : 2.554076 + pz : 0.987476 p : 2.777293 + px : 0.979266 + py : 0.810551 + dz2 : 0.158244 d : 0.555933 + dxz : 0.156876 + dyz : 0.040715 + dx2y2 : 0.100332 + dxy : 0.099766 + f0 : 0.010504 f : 0.054837 + f+1 : 0.012761 + f-1 : 0.002963 + f+2 : 0.009238 + f-2 : 0.007223 + f+3 : 0.005638 + f-3 : 0.006510 + g0 : 0.000297 g : 0.002941 + g+1 : 0.000558 + g-1 : 0.000136 + g+2 : 0.000305 + g-2 : 0.000228 + g+3 : 0.000359 + g-3 : 0.000364 + g+4 : 0.000408 + g-4 : 0.000287 + + 4 C s : 2.566108 s : 2.566108 + pz : 0.990585 p : 2.772753 + px : 0.978831 + py : 0.803337 + dz2 : 0.163182 d : 0.570490 + dxz : 0.155671 + dyz : 0.039904 + dx2y2 : 0.105308 + dxy : 0.106424 + f0 : 0.009978 f : 0.053888 + f+1 : 0.012867 + f-1 : 0.003075 + f+2 : 0.008912 + f-2 : 0.007047 + f+3 : 0.005535 + f-3 : 0.006474 + g0 : 0.000293 g : 0.002915 + g+1 : 0.000531 + g-1 : 0.000133 + g+2 : 0.000300 + g-2 : 0.000238 + g+3 : 0.000352 + g-3 : 0.000346 + g+4 : 0.000431 + g-4 : 0.000291 + + 5 C s : 2.575839 s : 2.575839 + pz : 0.992146 p : 2.792083 + px : 0.986874 + py : 0.813063 + dz2 : 0.145694 d : 0.363766 + dxz : 0.084897 + dyz : 0.033174 + dx2y2 : 0.059461 + dxy : 0.040541 + f0 : 0.007765 f : 0.036876 + f+1 : 0.008880 + f-1 : 0.002135 + f+2 : 0.006061 + f-2 : 0.006041 + f+3 : 0.002691 + f-3 : 0.003304 + g0 : 0.000262 g : 0.002310 + g+1 : 0.000464 + g-1 : 0.000156 + g+2 : 0.000180 + g-2 : 0.000195 + g+3 : 0.000279 + g-3 : 0.000306 + g+4 : 0.000225 + g-4 : 0.000243 + + 6 C s : 2.491358 s : 2.491358 + pz : 0.941798 p : 2.741735 + px : 0.887693 + py : 0.912244 + dz2 : 0.154559 d : 0.581536 + dxz : 0.086584 + dyz : 0.059513 + dx2y2 : 0.147130 + dxy : 0.133750 + f0 : 0.009763 f : 0.059108 + f+1 : 0.007178 + f-1 : 0.004152 + f+2 : 0.009198 + f-2 : 0.008454 + f+3 : 0.009805 + f-3 : 0.010557 + g0 : 0.000321 g : 0.001753 + g+1 : 0.000095 + g-1 : 0.000070 + g+2 : 0.000147 + g-2 : 0.000188 + g+3 : 0.000238 + g-3 : 0.000195 + g+4 : 0.000154 + g-4 : 0.000347 + + 7 C s : 2.493481 s : 2.493481 + pz : 0.894726 p : 2.748065 + px : 0.903814 + py : 0.949525 + dz2 : 0.129855 d : 0.581683 + dxz : 0.136147 + dyz : 0.108095 + dx2y2 : 0.089710 + dxy : 0.117876 + f0 : 0.009514 f : 0.059495 + f+1 : 0.011914 + f-1 : 0.007845 + f+2 : 0.007536 + f-2 : 0.008039 + f+3 : 0.007640 + f-3 : 0.007007 + g0 : 0.000210 g : 0.001760 + g+1 : 0.000312 + g-1 : 0.000333 + g+2 : 0.000155 + g-2 : 0.000051 + g+3 : 0.000225 + g-3 : 0.000136 + g+4 : 0.000142 + g-4 : 0.000195 + + 8 C s : 2.495672 s : 2.495672 + pz : 0.897820 p : 2.766631 + px : 0.929106 + py : 0.939704 + dz2 : 0.140156 d : 0.582806 + dxz : 0.122397 + dyz : 0.119433 + dx2y2 : 0.125810 + dxy : 0.075009 + f0 : 0.008427 f : 0.060507 + f+1 : 0.011635 + f-1 : 0.010511 + f+2 : 0.008364 + f-2 : 0.007360 + f+3 : 0.005002 + f-3 : 0.009209 + g0 : 0.000193 g : 0.001835 + g+1 : 0.000333 + g-1 : 0.000351 + g+2 : 0.000049 + g-2 : 0.000178 + g+3 : 0.000196 + g-3 : 0.000237 + g+4 : 0.000145 + g-4 : 0.000153 + + 9 C s : 2.557006 s : 2.557006 + pz : 0.965004 p : 2.746896 + px : 0.956062 + py : 0.825830 + dz2 : 0.148286 d : 0.546042 + dxz : 0.121944 + dyz : 0.050615 + dx2y2 : 0.118138 + dxy : 0.107060 + f0 : 0.005771 f : 0.052995 + f+1 : 0.013873 + f-1 : 0.005076 + f+2 : 0.008469 + f-2 : 0.006764 + f+3 : 0.005956 + f-3 : 0.007086 + g0 : 0.000365 g : 0.002888 + g+1 : 0.000228 + g-1 : 0.000235 + g+2 : 0.000240 + g-2 : 0.000327 + g+3 : 0.000264 + g-3 : 0.000463 + g+4 : 0.000435 + g-4 : 0.000330 + + 10 H s : 0.767274 s : 0.767274 + pz : 0.069945 p : 0.236261 + px : 0.085211 + py : 0.081105 + dz2 : 0.012840 d : 0.063916 + dxz : 0.012677 + dyz : 0.009994 + dx2y2 : 0.014949 + dxy : 0.013456 + f0 : 0.000125 f : 0.001698 + f+1 : 0.000298 + f-1 : 0.000210 + f+2 : 0.000252 + f-2 : 0.000309 + f+3 : 0.000286 + f-3 : 0.000219 + + 11 H s : 0.730566 s : 0.730566 + pz : 0.075854 p : 0.236383 + px : 0.059721 + py : 0.100807 + dz2 : 0.015205 d : 0.067629 + dxz : 0.005271 + dyz : 0.016487 + dx2y2 : 0.014239 + dxy : 0.016427 + f0 : 0.000141 f : 0.001715 + f+1 : 0.000017 + f-1 : 0.000483 + f+2 : 0.000291 + f-2 : 0.000250 + f+3 : 0.000268 + f-3 : 0.000266 + + 12 H s : 0.769047 s : 0.769047 + pz : 0.115969 p : 0.234091 + px : 0.056587 + py : 0.061535 + dz2 : 0.022243 d : 0.063684 + dxz : 0.020177 + dyz : 0.017663 + dx2y2 : 0.002115 + dxy : 0.001486 + f0 : 0.000536 f : 0.001683 + f+1 : 0.000489 + f-1 : 0.000439 + f+2 : 0.000119 + f-2 : 0.000092 + f+3 : 0.000005 + f-3 : 0.000003 + + 13 H s : 0.762372 s : 0.762372 + pz : 0.117071 p : 0.241052 + px : 0.062405 + py : 0.061576 + dz2 : 0.022232 d : 0.064127 + dxz : 0.020337 + dyz : 0.017725 + dx2y2 : 0.002165 + dxy : 0.001668 + f0 : 0.000540 f : 0.001679 + f+1 : 0.000487 + f-1 : 0.000434 + f+2 : 0.000118 + f-2 : 0.000092 + f+3 : 0.000005 + f-3 : 0.000003 + + 14 H s : 0.774943 s : 0.774943 + pz : 0.117395 p : 0.232017 + px : 0.056155 + py : 0.058467 + dz2 : 0.021795 d : 0.063012 + dxz : 0.020578 + dyz : 0.017351 + dx2y2 : 0.001934 + dxy : 0.001354 + f0 : 0.000536 f : 0.001660 + f+1 : 0.000492 + f-1 : 0.000425 + f+2 : 0.000115 + f-2 : 0.000084 + f+3 : 0.000004 + f-3 : 0.000003 + + 15 H s : 0.794638 s : 0.794638 + pz : 0.061940 p : 0.243553 + px : 0.110473 + py : 0.071140 + dz2 : 0.007915 d : 0.061807 + dxz : 0.018347 + dyz : 0.002145 + dx2y2 : 0.015908 + dxy : 0.017492 + f0 : 0.000151 f : 0.001640 + f+1 : 0.000319 + f-1 : 0.000041 + f+2 : 0.000255 + f-2 : 0.000121 + f+3 : 0.000381 + f-3 : 0.000372 + + 16 H s : 0.792132 s : 0.792132 + pz : 0.115505 p : 0.243018 + px : 0.061797 + py : 0.065715 + dz2 : 0.021542 d : 0.061891 + dxz : 0.019461 + dyz : 0.018265 + dx2y2 : 0.001534 + dxy : 0.001088 + f0 : 0.000541 f : 0.001629 + f+1 : 0.000466 + f-1 : 0.000467 + f+2 : 0.000088 + f-2 : 0.000063 + f+3 : 0.000003 + f-3 : 0.000001 + + 17 H s : 0.751679 s : 0.751679 + pz : 0.113624 p : 0.229054 + px : 0.055557 + py : 0.059873 + dz2 : 0.020983 d : 0.064953 + dxz : 0.020922 + dyz : 0.022170 + dx2y2 : 0.000667 + dxy : 0.000210 + f0 : 0.000522 f : 0.001691 + f+1 : 0.000543 + f-1 : 0.000581 + f+2 : 0.000035 + f-2 : 0.000009 + f+3 : 0.000001 + f-3 : 0.000000 + + 18 H s : 0.741190 s : 0.741190 + pz : 0.066719 p : 0.232200 + px : 0.061608 + py : 0.103873 + dz2 : 0.011187 d : 0.066009 + dxz : 0.003406 + dyz : 0.016391 + dx2y2 : 0.017324 + dxy : 0.017701 + f0 : 0.000109 f : 0.001696 + f+1 : 0.000061 + f-1 : 0.000407 + f+2 : 0.000214 + f-2 : 0.000163 + f+3 : 0.000322 + f-3 : 0.000420 + + 19 H s : 0.754923 s : 0.754923 + pz : 0.066833 p : 0.230785 + px : 0.076853 + py : 0.087098 + dz2 : 0.012426 d : 0.065045 + dxz : 0.009396 + dyz : 0.011166 + dx2y2 : 0.019145 + dxy : 0.012913 + f0 : 0.000112 f : 0.001692 + f+1 : 0.000212 + f-1 : 0.000277 + f+2 : 0.000172 + f-2 : 0.000300 + f+3 : 0.000261 + f-3 : 0.000358 + + 20 H s : 0.746973 s : 0.746973 + pz : 0.061855 p : 0.232375 + px : 0.061749 + py : 0.108771 + dz2 : 0.009918 d : 0.065468 + dxz : 0.003138 + dyz : 0.017518 + dx2y2 : 0.016164 + dxy : 0.018731 + f0 : 0.000119 f : 0.001688 + f+1 : 0.000055 + f-1 : 0.000375 + f+2 : 0.000236 + f-2 : 0.000177 + f+3 : 0.000331 + f-3 : 0.000394 + + 21 H s : 0.745729 s : 0.745729 + pz : 0.060960 p : 0.235704 + px : 0.062347 + py : 0.112397 + dz2 : 0.009499 d : 0.065137 + dxz : 0.001381 + dyz : 0.019040 + dx2y2 : 0.013879 + dxy : 0.021339 + f0 : 0.000120 f : 0.001664 + f+1 : 0.000019 + f-1 : 0.000396 + f+2 : 0.000311 + f-2 : 0.000085 + f+3 : 0.000468 + f-3 : 0.000263 + + 22 H s : 0.749815 s : 0.749815 + pz : 0.060300 p : 0.233309 + px : 0.103497 + py : 0.069512 + dz2 : 0.008851 d : 0.065457 + dxz : 0.017219 + dyz : 0.003272 + dx2y2 : 0.018389 + dxy : 0.017727 + f0 : 0.000133 f : 0.001688 + f+1 : 0.000330 + f-1 : 0.000065 + f+2 : 0.000221 + f-2 : 0.000164 + f+3 : 0.000482 + f-3 : 0.000292 + + 23 H s : 0.777471 s : 0.777471 + pz : 0.115091 p : 0.234270 + px : 0.054929 + py : 0.064250 + dz2 : 0.021492 d : 0.063023 + dxz : 0.019715 + dyz : 0.018714 + dx2y2 : 0.001388 + dxy : 0.001714 + f0 : 0.000532 f : 0.001683 + f+1 : 0.000479 + f-1 : 0.000479 + f+2 : 0.000087 + f-2 : 0.000100 + f+3 : 0.000003 + f-3 : 0.000004 + + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 6.2126 6.0000 -0.2126 3.8127 3.8127 -0.0000 + 1 C 5.9880 6.0000 0.0120 3.5639 3.5639 -0.0000 + 2 C 6.1590 6.0000 -0.1590 3.7628 3.7628 -0.0000 + 3 C 6.0495 6.0000 -0.0495 3.8073 3.8073 0.0000 + 4 C 6.0708 6.0000 -0.0708 3.8515 3.8515 -0.0000 + 5 C 6.2663 6.0000 -0.2663 3.8832 3.8832 -0.0000 + 6 C 6.2139 6.0000 -0.2139 3.6554 3.6554 0.0000 + 7 C 6.2599 6.0000 -0.2599 3.7670 3.7670 0.0000 + 8 C 6.1679 6.0000 -0.1679 3.7785 3.7785 -0.0000 + 9 C 6.1813 6.0000 -0.1813 3.8473 3.8473 -0.0000 + 10 H 0.8666 1.0000 0.1334 0.9941 0.9941 0.0000 + 11 H 0.8956 1.0000 0.1044 1.0460 1.0460 0.0000 + 12 H 0.8954 1.0000 0.1046 1.0186 1.0186 -0.0000 + 13 H 0.9251 1.0000 0.0749 1.0287 1.0287 -0.0000 + 14 H 0.9206 1.0000 0.0794 1.0413 1.0413 -0.0000 + 15 H 0.8832 1.0000 0.1168 1.0284 1.0284 0.0000 + 16 H 0.8975 1.0000 0.1025 1.0390 1.0390 -0.0000 + 17 H 0.8748 1.0000 0.1252 0.9951 0.9951 0.0000 + 18 H 0.8569 1.0000 0.1431 1.0228 1.0228 -0.0000 + 19 H 0.8802 1.0000 0.1198 0.9909 0.9909 0.0000 + 20 H 0.8768 1.0000 0.1232 1.0227 1.0227 0.0000 + 21 H 0.8751 1.0000 0.1249 0.9950 0.9950 -0.0000 + 22 H 0.8865 1.0000 0.1135 0.9997 0.9997 0.0000 + 23 H 0.8967 1.0000 0.1033 1.0246 1.0246 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 0.9289 B( 0-C , 9-C ) : 1.7963 B( 0-C , 10-H ) : 1.0042 +B( 1-C , 2-C ) : 0.9259 B( 1-C , 6-C ) : 0.7789 B( 1-C , 11-H ) : 0.9835 +B( 2-C , 3-C ) : 1.6568 B( 2-C , 5-C ) : 0.1147 B( 2-C , 12-H ) : 1.0183 +B( 3-C , 4-C ) : 1.0740 B( 3-C , 13-H ) : 1.0281 B( 4-C , 5-C ) : 1.7150 +B( 4-C , 14-H ) : 1.0239 B( 5-C , 15-H ) : 1.0041 B( 5-C , 16-H ) : 1.0117 +B( 6-C , 7-C ) : 0.8723 B( 6-C , 17-H ) : 0.9851 B( 6-C , 18-H ) : 0.9917 +B( 7-C , 8-C ) : 0.8806 B( 7-C , 19-H ) : 0.9858 B( 7-C , 20-H ) : 0.9917 +B( 8-C , 9-C ) : 0.9575 B( 8-C , 21-H ) : 0.9607 B( 8-C , 22-H ) : 0.9797 +B( 9-C , 23-H ) : 1.0139 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 1 min 49 sec + +Total time .... 109.034 sec +Sum of individual times .... 104.165 sec ( 95.5%) + +SCF preparation .... 0.729 sec ( 0.7%) +Fock matrix formation .... 94.941 sec ( 87.1%) + Startup .... 0.225 sec ( 0.2% of F) + Split-RI-J .... 59.317 sec ( 62.5% of F) + XC integration .... 39.060 sec ( 41.1% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 2.736 sec ( 7.0% of XC) + Density eval. .... 14.469 sec ( 37.0% of XC) + XC-Functional eval. .... 0.189 sec ( 0.5% of XC) + XC-Potential eval. .... 18.362 sec ( 47.0% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.826 sec ( 0.8%) +Total Energy calculation .... 0.387 sec ( 0.4%) +Population analysis .... 0.303 sec ( 0.3%) +Orbital Transformation .... 0.784 sec ( 0.7%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 3.373 sec ( 3.1%) +SOSCF solution .... 2.822 sec ( 2.6%) +Finished LeanSCF after 109.1 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 145.5 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 24 +Number of basis functions ... 1182 +Max core memory ... 4096 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... NO +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... YES +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 24 nuclei) + +Tau option for meta-GGA DFT with GIAOs ... Dobson +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.2001, -0.2850, 0.0467) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) + +Calculating integrals ... GIAO Right Hand Sides + -> RI used in SCF. Same chosen for GIAO calculation. + One-electron GIAO integrals (SHARK) ... done ( 0.4 sec) + Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done ( 35.6 sec) + DFT XC-terms ... done ( 48.4 sec) + Extracting occupied and virtual blocks ... + Operator 0 NO= 37 NV=1145 + Transforming and RHS contribution ... done + Adding eps_i * S(B)_ai terms ... done + Projecting overlap derivatives ... done ( 0.4 sec) + Recalculating density on grid ... done ( 2.2 sec) + Calculating the xc-kernel ... done ( 0.1 sec) + Building VXC[dS/dB_ij] ... done ( 13.5 sec) + Transforming to MO basis ... done + Summing VXC[dS/dB_ij] into RHS contribs.... done + GIAO Right hand sides done (101.5 sec) + + +Property integrals calculated in 101.7 sec + +Maximum memory used throughout the entire PROPINT-calculation: 317.0 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -389.674733215043 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF RESPONSE CALCULATION +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 24 +Number of basis functions ... 1182 +Max core memory ... 4096 MB + +Electric field perturbation ... NO +Quadrupolar field perturbation ... NO +Magnetic field perturbation (no GIAO) ... NO +Magnetic field perturbation (with GIAO) ... YES +Linear momentum (velocity) perturbation ... NO +Spin-orbit coupling perturbation ... NO +Choice of electric origin ... Center of mass +Position of electric origin ... -0.200095 -0.284951 0.046730 +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 +Nuclear geometric perturbations ... NO ( 72 perturbations) +Nucleus-orbit perturbations ... NO ( 0 perturbations) +Spin-dipole/Fermi contact perturbations ... NO ( 0 perturbations) + +Total number of real perturbations ... 0 +Total number of imaginary perturbations ... 3 +Total number of triplet perturbations ... 0 +Total number of SOC perturbations ... 0 + +Using XC Grid ... (orca_nmr.grid_cpscf.tmp) +Recalculating density on grid ... (orca_nmr.grho_cpscf0.tmp) done +Calculating the xc-kernel ... (orca_nmr.fxc_cpscf0.tmp) done + + *************************** + * IMAGINARY PERTURBATIONS * + *************************** + + + +------------------- +SHARK CP-SCF DRIVER +------------------- + +Dimension of the orbital basis ... 1182 +Dimension of the CPSCF-problem ... 42365 +Number of operators ... 1 +Max. number of iterations ... 128 +Convergence Tolerance ... 1.0e-04 +Number of perturbations ... 3 +Perturbation type ... IMAGINARY + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 2.1454e-01 ( 2.6 sec 0/ 3 done) + ITERATION 1: ||err||_max = 2.4147e-03 ( 2.5 sec 0/ 3 done) + ITERATION 2: ||err||_max = 2.8084e-05 ( 2.6 sec 3/ 3 done) + +CP-SCF equations solved in 7.8 sec +Response densities calculated in 0.3 sec + +Maximum memory used throughout the entire SCFRESP-calculation: 181.4 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 24 +Number of basis functions ... 1182 +Max core memory ... 4096 MB + +Electric properties: +Dipole moment ... YES +Quadrupole moment ... NO +Static polarizability (Dipole/Dipole) ... NO +Static polarizability (Dipole/Quad.) ... NO +Static polarizability (Quad./Quad.) ... NO +Static polarizability (Velocity) ... NO +Static hyperpolarizability ... NO + +Atomic electric properties: +Dipole moment ... NO +Quadrupole moment ... NO +Static polarizability ... NO + +Choice of electric origin ... Center of mass +Position of electric origin ... -0.200095 -0.284951 0.046730 + +General magnetic properties: +Magnetizability ... NO + +EPR properties: +g-Tensor (aka g-matrix) ... NO +Zero-Field splitting spin-orbit ... NO +Zero-field splitting spin-spin ... NO +Hyperfine couplings ... NO ( 0 nuclei) +Quadrupole couplings ... NO ( 0 nuclei) +Contact density ... NO ( 0 nuclei) + +NMR properties: +Chemical shifts ... YES ( 24 nuclei) +Spin-rotation constants ... NO ( 0 nuclei) +Spin-spin couplings ... NO ( 0 nuclei, 0 pairs) + +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 + +Properties with geometric perturbations: +SCF Hessian ... NO +IR spectrum ... NO +VCD spectrum ... NO +X-ray spectroscopy properties: +SCF XES/XAS/RIXS spectra ... NO + +SCF SOC stabilization energy ... NO +Diagonal Born-Oppenheimer correction ... NO + +------------- +DIPOLE MOMENT +------------- + +Method : SCF +Type of density : Electron Density +Multiplicity : 1 +Irrep : 0 +Energy : -389.6747332150430907 Eh +Basis : AO + X Y Z +Electronic contribution: -2.210660059 -1.484753445 0.450795503 +Nuclear contribution : 2.602557597 1.500197328 -0.607799114 + ----------------------------------------- +Total Dipole Moment : 0.391897538 0.015443884 -0.157003611 + ----------------------------------------- +Magnitude (a.u.) : 0.422459853 +Magnitude (Debye) : 1.073807610 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.106116 0.020196 0.018529 +Rotational constants in MHz : 3181.284276 605.449195 555.497698 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 0.388873 0.162429 0.029440 +x,y,z [Debye]: 0.988437 0.412863 0.074830 + + + +Dipole moment calculation done in 0.1 sec +GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 3.7 sec) +------------------- +CHEMICAL SHIELDINGS (ppm) +------------------- + +Method : SCF +Type of density : Electron Density +Type of derivative : Magnetic Field (with GIAOs) (Direction=X) +Multiplicity : 1 +Irrep : 0 +Basis : AO + -------------- + Nucleus 0C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 257.781 12.049 12.547 + 12.895 252.638 -9.279 + 14.903 -6.873 263.820 + +Paramagnetic contribution to the shielding tensor (ppm): + -207.206 -71.621 10.725 + -76.090 -163.402 74.588 + 11.892 73.154 -277.958 + +Total shielding tensor (ppm): + 50.575 -59.572 23.272 + -63.194 89.236 65.309 + 26.794 66.281 -14.138 + + + Diagonalized sT*s matrix: + + sDSO 274.789 262.184 237.266 iso= 258.080 + sPSO -227.202 -329.207 -92.157 iso= -216.189 + --------------- --------------- --------------- + Total 47.587 -67.023 145.109 iso= 41.891 + + Orientation: + X 0.7280885 0.4881219 -0.4812735 + Y 0.2002977 0.5199588 0.8303756 + Z 0.6555669 -0.7009849 0.2808063 + + -------------- + Nucleus 1C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 247.519 1.181 6.218 + 3.500 238.886 -11.209 + 3.065 -5.111 245.807 + +Paramagnetic contribution to the shielding tensor (ppm): + -112.603 -8.516 -1.747 + -10.810 -95.721 8.735 + -4.362 3.351 -121.363 + +Total shielding tensor (ppm): + 134.916 -7.336 4.470 + -7.310 143.166 -2.474 + -1.297 -1.760 124.444 + + + Diagonalized sT*s matrix: + + sDSO 243.559 247.291 241.363 iso= 244.071 + sPSO -119.423 -116.642 -93.622 iso= -109.896 + --------------- --------------- --------------- + Total 124.135 130.649 147.741 iso= 134.175 + + Orientation: + X -0.1070707 -0.8578475 0.5026267 + Y 0.0745817 -0.5110383 -0.8563162 + Z 0.9914502 -0.0541996 0.1186969 + + -------------- + Nucleus 2C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 267.340 -12.157 -2.708 + -5.488 241.902 6.848 + 0.998 6.266 256.952 + +Paramagnetic contribution to the shielding tensor (ppm): + -255.827 44.490 -53.766 + 34.707 -123.769 -22.395 + -50.109 -19.036 -289.730 + +Total shielding tensor (ppm): + 11.513 32.334 -56.473 + 29.219 118.133 -15.546 + -49.111 -12.770 -32.778 + + + Diagonalized sT*s matrix: + + sDSO 269.762 259.021 237.412 iso= 255.398 + sPSO -236.935 -325.934 -106.458 iso= -223.109 + --------------- --------------- --------------- + Total 32.827 -66.913 130.954 iso= 32.289 + + Orientation: + X -0.8068786 0.5150529 -0.2892534 + Y 0.3629710 0.0459666 -0.9306660 + Z 0.4660462 0.8559250 0.2240388 + + -------------- + Nucleus 3C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 267.346 -10.400 -1.862 + -8.962 247.563 1.557 + -3.446 0.189 257.750 + +Paramagnetic contribution to the shielding tensor (ppm): + -248.867 38.412 -53.612 + 31.651 -115.900 -7.705 + -41.526 -10.054 -275.318 + +Total shielding tensor (ppm): + 18.479 28.012 -55.474 + 22.689 131.663 -6.149 + -44.972 -9.865 -17.568 + + + Diagonalized sT*s matrix: + + sDSO 271.283 256.947 244.430 iso= 257.553 + sPSO -247.177 -287.883 -105.025 iso= -213.362 + --------------- --------------- --------------- + Total 24.106 -30.937 139.405 iso= 44.191 + + Orientation: + X 0.9608272 0.1514026 -0.2321386 + Y -0.2489191 0.1031333 -0.9630176 + Z -0.1218621 0.9830772 0.1367802 + + -------------- + Nucleus 4C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 266.516 -10.439 -2.087 + -12.843 229.982 5.373 + -1.223 9.693 257.731 + +Paramagnetic contribution to the shielding tensor (ppm): + -254.129 40.075 -58.869 + 43.233 -101.579 -16.413 + -55.287 -21.105 -293.385 + +Total shielding tensor (ppm): + 12.387 29.636 -60.956 + 30.390 128.403 -11.040 + -56.510 -11.413 -35.653 + + + Diagonalized sT*s matrix: + + sDSO 270.362 258.598 225.269 iso= 251.410 + sPSO -230.042 -333.490 -85.561 iso= -216.364 + --------------- --------------- --------------- + Total 40.320 -74.891 139.708 iso= 35.046 + + Orientation: + X -0.8044891 0.5164463 -0.2933947 + Y 0.3365541 -0.0106641 -0.9416037 + Z 0.4894166 0.8562532 0.1652330 + + -------------- + Nucleus 5C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 262.289 -9.311 -5.395 + -11.902 229.352 7.936 + -5.784 5.308 263.063 + +Paramagnetic contribution to the shielding tensor (ppm): + -242.081 41.055 -51.099 + 43.058 -88.056 -11.124 + -52.991 -8.366 -241.535 + +Total shielding tensor (ppm): + 20.208 31.744 -56.494 + 31.157 141.296 -3.187 + -58.775 -3.058 21.528 + + + Diagonalized sT*s matrix: + + sDSO 257.361 271.658 225.686 iso= 251.568 + sPSO -296.307 -201.238 -74.126 iso= -190.557 + --------------- --------------- --------------- + Total -38.947 70.419 151.560 iso= 61.011 + + Orientation: + X 0.6995270 0.6518718 0.2927886 + Y -0.1038759 -0.3126113 0.9441843 + Z 0.7070162 -0.6908960 -0.1509663 + + -------------- + Nucleus 6C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 253.369 3.467 1.282 + 5.804 247.714 -5.742 + -5.401 -6.730 247.176 + +Paramagnetic contribution to the shielding tensor (ppm): + -100.026 -2.573 -5.095 + 0.355 -103.621 13.424 + -0.144 4.649 -116.036 + +Total shielding tensor (ppm): + 153.343 0.893 -3.813 + 6.160 144.093 7.682 + -5.544 -2.081 131.140 + + + Diagonalized sT*s matrix: + + sDSO 249.123 242.913 256.223 iso= 249.420 + sPSO -119.746 -98.801 -101.136 iso= -106.561 + --------------- --------------- --------------- + Total 129.377 144.113 155.087 iso= 142.859 + + Orientation: + X 0.2132679 -0.2121167 -0.9536893 + Y -0.2511067 0.9314535 -0.2633245 + Z 0.9441728 0.2956365 0.1453852 + + -------------- + Nucleus 7C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 250.040 0.023 -0.981 + 0.200 232.598 0.297 + -5.825 -0.395 241.340 + +Paramagnetic contribution to the shielding tensor (ppm): + -96.738 -4.640 3.746 + 1.798 -83.582 -1.093 + 9.456 2.366 -90.336 + +Total shielding tensor (ppm): + 153.301 -4.617 2.766 + 1.998 149.016 -0.796 + 3.632 1.972 151.004 + + + Diagonalized sT*s matrix: + + sDSO 241.400 238.554 244.024 iso= 241.326 + sPSO -93.787 -88.481 -88.389 iso= -90.219 + --------------- --------------- --------------- + Total 147.614 150.073 155.635 iso= 151.107 + + Orientation: + X 0.4786753 -0.2996086 0.8252906 + Y 0.6677963 0.7344960 -0.1206802 + Z -0.5700158 0.6088927 0.5516626 + + -------------- + Nucleus 8C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 246.142 5.558 -1.512 + 7.138 229.997 -1.963 + 6.177 -1.525 242.356 + +Paramagnetic contribution to the shielding tensor (ppm): + -101.953 -10.728 -8.308 + -10.037 -80.021 -1.064 + -11.280 -0.784 -91.206 + +Total shielding tensor (ppm): + 144.189 -5.170 -9.821 + -2.899 149.975 -3.027 + -5.103 -2.310 151.150 + + + Diagonalized sT*s matrix: + + sDSO 247.937 229.110 241.448 iso= 239.498 + sPSO -110.383 -77.253 -85.545 iso= -91.060 + --------------- --------------- --------------- + Total 137.555 151.856 155.903 iso= 148.438 + + Orientation: + X 0.7904966 -0.3131375 -0.5263649 + Y 0.3603181 0.9327280 -0.0137583 + Z 0.4952635 -0.1787829 0.8501475 + + -------------- + Nucleus 9C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 261.348 16.909 3.054 + 16.809 239.416 -6.762 + 11.171 -12.807 260.853 + +Paramagnetic contribution to the shielding tensor (ppm): + -196.106 -62.211 6.007 + -62.477 -135.916 74.364 + -7.815 72.250 -301.891 + +Total shielding tensor (ppm): + 65.242 -45.302 9.062 + -45.668 103.501 67.602 + 3.357 59.444 -41.037 + + + Diagonalized sT*s matrix: + + sDSO 270.803 264.659 226.156 iso= 253.873 + sPSO -226.673 -328.600 -78.639 iso= -211.304 + --------------- --------------- --------------- + Total 44.129 -63.941 147.517 iso= 42.568 + + Orientation: + X 0.8900002 -0.0206569 -0.4554919 + Y 0.4363760 0.3282183 0.8377641 + Z 0.1321951 -0.9443760 0.3011285 + + -------------- + Nucleus 10H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 33.120 7.886 -0.346 + 10.703 37.477 -8.086 + -2.215 -9.241 31.479 + +Paramagnetic contribution to the shielding tensor (ppm): + -6.948 -8.010 2.155 + -11.519 -13.154 6.938 + 4.054 9.394 -6.422 + +Total shielding tensor (ppm): + 26.172 -0.124 1.809 + -0.816 24.323 -1.147 + 1.839 0.153 25.057 + + + Diagonalized sT*s matrix: + + sDSO 27.969 43.407 30.700 iso= 34.025 + sPSO -4.289 -19.192 -3.043 iso= -8.841 + --------------- --------------- --------------- + Total 23.680 24.215 27.657 iso= 25.184 + + Orientation: + X -0.5513021 0.2823835 0.7850641 + Y 0.2254117 0.9563985 -0.1857190 + Z 0.8032780 -0.0745753 0.5909170 + + -------------- + Nucleus 11H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 26.748 -2.857 2.664 + -1.857 39.066 2.902 + -2.317 6.199 32.575 + +Paramagnetic contribution to the shielding tensor (ppm): + -0.257 3.213 -2.270 + 1.279 -8.948 1.559 + 3.414 -3.244 -4.967 + +Total shielding tensor (ppm): + 26.491 0.356 0.393 + -0.578 30.118 4.461 + 1.096 2.955 27.608 + + + Diagonalized sT*s matrix: + + sDSO 29.056 28.437 40.896 iso= 32.796 + sPSO -4.358 -1.713 -8.101 iso= -4.724 + --------------- --------------- --------------- + Total 24.698 26.724 32.795 iso= 28.072 + + Orientation: + X 0.3425503 0.9381342 0.0506310 + Y 0.5463955 -0.2427714 0.8015697 + Z -0.7642717 0.2469134 0.5957537 + + -------------- + Nucleus 12H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 31.212 -1.988 4.827 + 0.636 31.248 1.512 + 1.602 2.779 42.436 + +Paramagnetic contribution to the shielding tensor (ppm): + -2.407 1.302 -6.354 + -0.804 -7.246 -1.038 + -1.673 -2.354 -19.721 + +Total shielding tensor (ppm): + 28.805 -0.687 -1.527 + -0.168 24.003 0.475 + -0.072 0.425 22.715 + + + Diagonalized sT*s matrix: + + sDSO 41.183 32.989 30.724 iso= 34.966 + sPSO -18.676 -8.928 -1.770 iso= -9.791 + --------------- --------------- --------------- + Total 22.508 24.061 28.954 iso= 25.174 + + Orientation: + X 0.1160881 0.1363156 -0.9838402 + Y -0.2633031 0.9593217 0.1018501 + Z 0.9577030 0.2472246 0.1472581 + + -------------- + Nucleus 13H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 34.501 -0.960 2.838 + 1.072 37.812 0.475 + 4.014 -2.416 41.955 + +Paramagnetic contribution to the shielding tensor (ppm): + -5.400 -0.999 -5.964 + -3.320 -14.148 -0.267 + -6.808 2.640 -19.960 + +Total shielding tensor (ppm): + 29.101 -1.959 -3.126 + -2.247 23.664 0.209 + -2.794 0.224 21.996 + + + Diagonalized sT*s matrix: + + sDSO 42.683 38.251 33.334 iso= 38.089 + sPSO -21.869 -15.072 -2.568 iso= -13.169 + --------------- --------------- --------------- + Total 20.815 23.179 30.767 iso= 24.920 + + Orientation: + X 0.3779087 -0.1823576 0.9077063 + Y 0.2102889 -0.9378802 -0.2759698 + Z 0.9016449 0.2951720 -0.3160853 + + -------------- + Nucleus 14H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 31.063 -1.310 4.738 + -3.184 18.885 2.212 + 4.902 5.879 40.764 + +Paramagnetic contribution to the shielding tensor (ppm): + -3.797 0.097 -6.823 + 1.894 5.105 -1.817 + -7.096 -5.365 -17.865 + +Total shielding tensor (ppm): + 27.265 -1.213 -2.085 + -1.290 23.989 0.395 + -2.194 0.514 22.899 + + + Diagonalized sT*s matrix: + + sDSO 42.914 17.585 30.212 iso= 30.237 + sPSO -20.890 6.016 -1.683 iso= -5.519 + --------------- --------------- --------------- + Total 22.024 23.601 28.529 iso= 24.718 + + Orientation: + X 0.3831423 -0.2477253 0.8898506 + Y 0.0326812 -0.9591269 -0.2810827 + Z 0.9231110 0.1367760 -0.3593862 + + -------------- + Nucleus 15H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 40.023 -6.961 2.552 + -10.372 6.977 2.895 + 3.114 2.842 26.978 + +Paramagnetic contribution to the shielding tensor (ppm): + -12.948 6.187 -3.983 + 9.279 18.439 -2.338 + -6.060 -1.808 -0.987 + +Total shielding tensor (ppm): + 27.075 -0.774 -1.431 + -1.093 25.416 0.556 + -2.945 1.034 25.992 + + + Diagonalized sT*s matrix: + + sDSO 34.475 4.375 35.129 iso= 24.659 + sPSO -10.197 20.646 -5.944 iso= 1.501 + --------------- --------------- --------------- + Total 24.277 25.021 29.185 iso= 26.161 + + Orientation: + X -0.5902318 0.2828945 -0.7560404 + Y 0.0582170 0.9490605 0.3096692 + Z -0.8051318 -0.1387622 0.5766350 + + -------------- + Nucleus 16H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 28.560 -1.379 0.857 + -2.300 21.002 3.330 + 0.751 0.008 42.203 + +Paramagnetic contribution to the shielding tensor (ppm): + -1.528 0.258 -4.908 + 1.551 4.477 -2.050 + -2.087 0.395 -16.616 + +Total shielding tensor (ppm): + 27.032 -1.121 -4.051 + -0.749 25.479 1.279 + -1.337 0.403 25.587 + + + Diagonalized sT*s matrix: + + sDSO 37.664 20.504 33.596 iso= 30.588 + sPSO -14.146 4.589 -4.110 iso= -4.556 + --------------- --------------- --------------- + Total 23.519 25.093 29.486 iso= 26.033 + + Orientation: + X -0.6173364 0.2727018 -0.7379224 + Y 0.0665390 0.9527365 0.2964215 + Z -0.7838803 -0.1338912 0.6063042 + + -------------- + Nucleus 17H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 24.789 -0.393 1.290 + 0.515 30.372 -2.903 + -5.802 -2.906 42.694 + +Paramagnetic contribution to the shielding tensor (ppm): + 3.788 0.933 -0.399 + 0.290 -5.126 1.242 + 6.628 1.262 -8.973 + +Total shielding tensor (ppm): + 28.577 0.540 0.891 + 0.805 25.246 -1.661 + 0.826 -1.644 33.721 + + + Diagonalized sT*s matrix: + + sDSO 29.669 25.753 42.433 iso= 32.618 + sPSO -4.913 2.908 -8.306 iso= -3.437 + --------------- --------------- --------------- + Total 24.756 28.661 34.126 iso= 29.181 + + Orientation: + X -0.2103998 0.9690156 0.1293860 + Y 0.9576591 0.2308968 -0.1719757 + Z 0.1965219 -0.0877241 0.9765673 + + -------------- + Nucleus 18H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 28.700 -2.432 -2.263 + -1.657 42.943 2.590 + -3.068 0.158 30.182 + +Paramagnetic contribution to the shielding tensor (ppm): + 1.792 0.514 2.320 + 0.841 -9.755 -2.966 + 3.408 -0.265 -3.864 + +Total shielding tensor (ppm): + 30.493 -1.918 0.057 + -0.816 33.188 -0.376 + 0.339 -0.107 26.318 + + + Diagonalized sT*s matrix: + + sDSO 30.466 29.236 42.124 iso= 33.942 + sPSO -4.162 0.688 -8.353 iso= -3.942 + --------------- --------------- --------------- + Total 26.304 29.923 33.771 iso= 30.000 + + Orientation: + X -0.0351471 -0.9249220 0.3785287 + Y 0.0299779 -0.3795681 -0.9246780 + Z 0.9989324 -0.0211523 0.0410680 + + -------------- + Nucleus 19H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 31.817 7.268 -6.468 + 6.191 29.739 -2.805 + -11.922 -4.530 22.257 + +Paramagnetic contribution to the shielding tensor (ppm): + -0.517 -3.592 4.133 + -2.339 -2.227 -0.180 + 9.721 1.920 6.904 + +Total shielding tensor (ppm): + 31.300 3.676 -2.335 + 3.853 27.512 -2.986 + -2.201 -2.610 29.160 + + + Diagonalized sT*s matrix: + + sDSO 24.992 16.759 42.062 iso= 27.938 + sPSO -0.255 10.990 -6.575 iso= 1.387 + --------------- --------------- --------------- + Total 24.737 27.749 35.486 iso= 29.324 + + Orientation: + X 0.3691055 0.5924502 -0.7160753 + Y -0.8606265 -0.0729637 -0.5039824 + Z -0.3508320 0.8022961 0.4829471 + + -------------- + Nucleus 20H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 28.499 -5.840 -3.648 + -4.070 33.167 1.343 + -6.306 5.304 23.858 + +Paramagnetic contribution to the shielding tensor (ppm): + 1.663 2.171 2.045 + 0.637 -3.754 1.736 + 5.233 -2.424 4.982 + +Total shielding tensor (ppm): + 30.162 -3.669 -1.603 + -3.434 29.413 3.079 + -1.073 2.880 28.841 + + + Diagonalized sT*s matrix: + + sDSO 26.442 20.947 38.134 iso= 28.508 + sPSO -0.995 7.135 -3.249 iso= 0.964 + --------------- --------------- --------------- + Total 25.448 28.082 34.886 iso= 29.472 + + Orientation: + X 0.4282975 -0.6659012 -0.6108493 + Y 0.7558501 -0.1064697 0.6460301 + Z -0.4952292 -0.7384036 0.4577207 + + -------------- + Nucleus 21H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 26.650 3.847 -0.354 + 2.659 34.722 4.637 + 4.782 3.850 24.601 + +Paramagnetic contribution to the shielding tensor (ppm): + 0.145 -1.763 1.332 + 0.298 -2.849 -1.741 + -4.278 -0.887 3.639 + +Total shielding tensor (ppm): + 26.795 2.084 0.978 + 2.957 31.874 2.895 + 0.504 2.963 28.241 + + + Diagonalized sT*s matrix: + + sDSO 25.625 22.909 37.440 iso= 28.658 + sPSO -0.001 4.002 -3.065 iso= 0.312 + --------------- --------------- --------------- + Total 25.624 26.911 34.375 iso= 28.970 + + Orientation: + X 0.8257289 0.4601415 0.3262540 + Y -0.4787781 0.2659342 0.8366902 + Z 0.2982338 -0.8470825 0.4398952 + + -------------- + Nucleus 22H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 38.953 -3.780 3.294 + -1.007 22.828 -1.942 + 10.899 -0.011 19.018 + +Paramagnetic contribution to the shielding tensor (ppm): + -5.833 2.350 0.024 + -1.019 2.488 0.627 + -8.246 -1.060 9.717 + +Total shielding tensor (ppm): + 33.120 -1.430 3.318 + -2.026 25.316 -1.315 + 2.653 -1.070 28.735 + + + Diagonalized sT*s matrix: + + sDSO 22.332 17.671 40.796 iso= 26.933 + sPSO 2.509 9.585 -5.722 iso= 2.124 + --------------- --------------- --------------- + Total 24.841 27.256 35.075 iso= 29.057 + + Orientation: + X 0.1262370 -0.4807287 0.8677351 + Y 0.9727156 -0.1116540 -0.2033662 + Z 0.1946501 0.8697318 0.4535174 + + -------------- + Nucleus 23H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 26.927 3.335 2.650 + 2.381 23.596 -5.764 + 9.968 -8.301 42.877 + +Paramagnetic contribution to the shielding tensor (ppm): + -0.250 -2.202 -1.632 + -1.235 0.060 5.869 + -9.519 7.887 -17.820 + +Total shielding tensor (ppm): + 26.677 1.133 1.018 + 1.146 23.656 0.105 + 0.448 -0.414 25.057 + + + Diagonalized sT*s matrix: + + sDSO 19.393 42.274 31.734 iso= 31.134 + sPSO 3.800 -17.328 -4.482 iso= -6.003 + --------------- --------------- --------------- + Total 23.193 24.946 27.252 iso= 25.130 + + Orientation: + X -0.3450409 -0.2087424 0.9150811 + Y 0.9139167 -0.2967865 0.2769008 + Z 0.2137827 0.9318500 0.2931767 + + + +-------------------------------- +CHEMICAL SHIELDING SUMMARY (ppm) +-------------------------------- + + + Nucleus Element Isotropic Anisotropy + ------- ------- ------------ ------------ + 0 C 41.891 154.827 + 1 C 134.175 20.349 + 2 C 32.289 147.997 + 3 C 44.191 142.820 + 4 C 35.046 156.993 + 5 C 61.011 135.824 + 6 C 142.859 18.342 + 7 C 151.107 6.792 + 8 C 148.438 11.198 + 9 C 42.568 157.423 + 10 H 25.184 3.709 + 11 H 28.072 7.084 + 12 H 25.174 5.670 + 13 H 24.920 8.770 + 14 H 24.718 5.717 + 15 H 26.161 4.536 + 16 H 26.033 5.180 + 17 H 29.181 7.418 + 18 H 30.000 5.658 + 19 H 29.324 9.243 + 20 H 29.472 8.121 + 21 H 28.970 8.108 + 22 H 29.057 9.026 + 23 H 25.130 3.182 + + +NMR shielding tensor and spin rotation calculation done in 3.7 sec + +Maximum memory used throughout the entire PROP-calculation: 139.2 MB + +-------------------------------- +SUGGESTED CITATIONS FOR THIS RUN +-------------------------------- + +Below you find a list of papers that are relevant to this ORCA run +We neither can nor want to force you to cite these papers, but we appreciate if you do +You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free +The only thing we kindly ask in return is that you cite our papers, +We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. + +Please note that relegating all ORCA citations to the supporting information does *not* help us. +SI sections are not indexed - citations you put there will not count into any citation statistics +But we need these citations in order to attract the funding resources that allow us to do what we are doing + +Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper + +In addition to the list printed below, the program has created the file orca_nmr.bibtex that contains the list in bibtex format +You can import this file easily into all common literature databanks and citation aid programs + + +List of essential papers. We consider these as the minimum necessary citations + + 1. Neese, F. + Software update: the ORCA program system, version 6.0 + WIRES Comput. Molec. Sci. 2025 15(1), e70019 + doi.org/10.1002/wcms.7019 + +List of papers to cite with high priority. The work reported in these papers was absolutely +necessary for this run to complete. +Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers +Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. +Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited + + 1. Neese, F. + An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix + J. Comp. Chem. 2003 24(14), 1740-1747 + doi.org/10.1002/jcc.10318 + 2. Stoychev, G.L.; Auer, A.A.; Neese, F. + Automatic Generation of Auxiliary Basis Sets + J. Theo. Comp. Chem. 2017 13 , 554-562 + doi.org/10.1021/acs.jctc.6b01041 + 3. Stoychev, G.L.; Auer, A.A.; Izsak, R.; Neese, F. + Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals + J. Chem. Theory Comput. 2018 14(2), 619-637 + doi.org/10.1021/acs.jctc.7b01006 + 4. Neese, F. + The SHARK Integral Generation and Digestion System + J. Comp. Chem. 2022 44(3), 381 + doi.org/10.1002/jcc.26942 + +List of suggested additional citations. These are papers that are important in the 'surrounding' of +of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. + + 1. Neese, F. + The ORCA program system + WIRES Comput. Molec. Sci. 2012 2(1), 73-78 + doi.org/10.1002/wcms.81 + 2. Neese, F. + Software update: the ORCA program system, version 4.0 + WIRES Comput. Molec. Sci. 2018 8(1), 1-6 + doi.org/10.1002/wcms.1327 + 3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. + The ORCA quantum chemistry program package + J. Chem. Phys. 2020 152(22), 224108 + doi.org/10.1063/5.0004608 + 4. Neese, F. + Software update: The ORCA program system—Version 5.0 + WIRES Comput. Molec. Sci. 2022 12(1), e1606 + doi.org/10.1002/wcms.1606 + +List of optional additional citations + + 1. Neese, F. + Approximate second-order SCF convergence for spin unrestricted wavefunctions + Chem. Phys. Lett. 2000 325(1-3), 93-98 + doi.org/10.1016/s0009-2614(00)00662-x + +Timings for individual modules: + +Sum of individual times ... 234.334 sec (= 3.906 min) +Startup calculation ... 5.886 sec (= 0.098 min) 2.5 % +SCF iterations ... 111.830 sec (= 1.864 min) 47.7 % +Property integrals ... 102.570 sec (= 1.710 min) 43.8 % +SCF Response ... 9.326 sec (= 0.155 min) 4.0 % +Property calculations ... 4.721 sec (= 0.079 min) 2.0 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 3 minutes 55 seconds 85 msec diff --git a/Butadien/p_{0,13}/orca_opt.out b/Butadien/p_{0,13}/orca_opt.out new file mode 100644 index 0000000..dff0f15 --- /dev/null +++ b/Butadien/p_{0,13}/orca_opt.out @@ -0,0 +1,9354 @@ + + ***************** + * O R C A * + ***************** + + #, + ### + #### + ##### + ###### + ########, + ,,################,,,,, + ,,#################################,, + ,,##########################################,, + ,#########################################, ''#####, + ,#############################################,, '####, + ,##################################################,,,,####, + ,###########'''' ''''############################### + ,#####'' ,,,,##########,,,, '''####''' '#### + ,##' ,,,,###########################,,, '## + ' ,,###'''' '''############,,, + ,,##'' '''############,,,, ,,,,,,###'' + ,#'' '''#######################''' + ' ''''####'''' + ,#######, #######, ,#######, ## + ,#' '#, ## ## ,#' '#, #''# ,####, ,#, + ## ## ## ,#' ## #' '# #' ,# # + ## ## ####### ## ,######, #####, # + '#, ,#' ## ## '#, ,#' ,# #, #, # # + '#######' ## ## '#######' #' '# '####' # # + + + + ######################################################### + # -***- # + # Department of theory and spectroscopy # + # # + # Frank Neese # + # # + # Directorship, Architecture, Infrastructure # + # SHARK, DRIVERS # + # Core code/Algorithms in most modules # + # # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ######################################################### + + + Program Version 6.1.0 - RELEASE - + (GIT: $679e74b$) + ($2025-06-10 18:02:51 +0200$) + + + With contributions from (in alphabetic order): +[Max-Planck-Institut fuer Kohlenforschung] + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum + Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD + Dmytro Bykov : pre 5.0 version of the SCF Hessian + Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Pauline Colinet : FMM embedding + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme + Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS + Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Ingolf Harden : AUTO-CI MPn and infrastructure + Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT + Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 + Axel Koslowski : Symmetry handling + Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) + Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC + Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC + Spencer Leger : CASSCF response + Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON + Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file + Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding + Dimitrios Pantazis : SARC Basis sets + Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients + Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS + Petra Pikulova : Analytic Raman intensities + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Shashank Vittal Rao : ES-AILFT, MagRelax + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path + Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants + Bernardo de Souza : ESD, SOC TD-DFT + Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C + Van Anh Tran : RI-MP2 g-tensors + Willem Van den Heuvel : Paramagnetic NMR + Zikuan Wang : NOTCH, Electric field optimization + Frank Wennmohs : Technical directorship and infrastructure + Hang Xu : AUTO-CI-Response properties + +[FACCTs GmbH] + Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, + Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev + + APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, + DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, + MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, + Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR + +[Other institutions] + V. Asgeirsson : NEB + Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 + Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED + Martin Brehm : Molecular dynamics + Ronald Cardenas : ETS/NOCV + Martina Colucci : COVALED + Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets + Marvin Friede : D4 for Fr, Ra, Ac-Lr + Lars Goerigk : TD-DFT with DH, B97 family of functionals + Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF + Waldemar Hujo : DFT-NL + H. Jonsson : NEB + Holger Kruse : gCP + Marcel Mueller : wB97X-3c, vDZP basis set + Hagen Neugebauer : wr2SCAN, Native XTB + Gianluca Regni : ADLD/ADEX + Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis + Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN + +We gratefully acknowledge several colleagues who have allowed us to +interface, adapt or use parts of their codes: + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Frank Weinhold : gennbo (NPA and NBO analysis) + Simon Mueller : openCOSMO-RS + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + Liviu Ungur et al : ANISO software + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 7.0.0 + For citations please refer to: https://libxc.gitlab.io + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + Shared memory : Shared parallel matrices + BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED + Core in use : SapphireRapids + Copyright (c) 2011-2014, The OpenBLAS Project + + + *********************************** + * Starting time: Thu Aug 27 13:51:16 2026 + * Host name: algochem-pc1 + * Process ID: 59365 + * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,13} + *********************************** + + + +*************************************** +The coordinates will be read from file: orca.xyz +*************************************** + + +Your calculation utilizes the atom-pairwise dispersion correction +based on EEQ partial charges (D4) + + +Warning: RI is on but no J-basis has been assigned. Assigning Def2/J (nothing to worry about!) +================================================================================ + +----- Orbital basis set information ----- +Your calculation utilizes the basis: def2-SVP + F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). + +----- AuxJ basis set information ----- +Your calculation utilizes the auxiliary basis: def2/J + H-Rn: F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006). + Fr-Lr: K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997). + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +WARNING: Geometry Optimization + ===> : Switching off AutoStart + For restart on a previous wavefunction, please use MOREAD + +================================================================================ + INPUT FILE +================================================================================ +NAME = orca.inp +| 1> !PBE D4 DEF2-SVP OPT +| 2> +| 3> %PAL NPROCS 10 END +| 4> +| 5> * xyzfile 0 1 orca.xyz +| 6> +| 7> ****END OF INPUT**** +================================================================================ + + ***************************** + * Geometry Optimization Run * + ***************************** + +Geometry optimization settings: +Update method Update .... BFGS +Choice of coordinates CoordSys .... (2022) Redundant Internals +Initial Hessian InHess .... Almloef's Model +Max. no of cycles MaxIter .... 72 + +Convergence Tolerances: +Energy Change TolE .... 5.0000e-06 Eh +Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr +RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr +Max. Displacement TolMAXD .... 4.0000e-03 bohr +RMS Displacement TolRMSD .... 2.0000e-03 bohr +Strict Convergence .... False + +------------------------------------------------------------------------------ + ORCA OPTIMIZATION COORDINATE SETUP +------------------------------------------------------------------------------ + +The optimization will be done in redundant internal coordinates (2022) +Making redundant internal coordinates ... (2022 redundants) done +Evaluating the initial hessian ... (Almloef) done +Evaluating the coordinates ... done +Calculating the B-matrix .... done +Calculating the G-matrix .... done +The number of degrees of freedom .... 115 + + ----------------------------------------------------------------- + Redundant Internal Coordinates + + + ----------------------------------------------------------------- + Definition Initial Value Approx d2E/dq + ----------------------------------------------------------------- + 1. B(C 1,C 0) 1.4637 0.476557 + 2. B(C 2,C 1) 1.4610 0.481264 + 3. B(C 3,C 2) 1.3057 0.851628 + 4. B(C 4,C 3) 1.4791 0.450425 + 5. B(C 5,C 4) 1.3234 0.798112 + 6. B(C 6,C 1) 1.5349 0.366962 + 7. B(C 7,C 6) 1.5313 0.371794 + 8. B(C 8,C 7) 1.4883 0.435440 + 9. B(C 9,C 8) 1.4859 0.439260 + 10. B(C 9,C 0) 1.3373 0.758380 + 11. B(H 10,C 0) 1.0823 0.370448 + 12. B(H 11,C 1) 1.1155 0.327945 + 13. B(H 12,C 2) 1.0998 0.347379 + 14. B(H 13,C 3) 1.0674 0.391202 + 15. B(H 14,C 4) 1.0816 0.371375 + 16. B(H 15,C 5) 1.0718 0.385056 + 17. B(H 16,C 5) 1.0804 0.372971 + 18. B(H 17,C 6) 1.0863 0.365043 + 19. B(H 18,C 6) 1.1082 0.336804 + 20. B(H 19,C 7) 1.1140 0.329698 + 21. B(H 20,C 7) 1.1099 0.334760 + 22. B(H 21,C 8) 1.1295 0.311461 + 23. B(H 22,C 8) 1.1263 0.315117 + 24. B(H 23,C 9) 1.0900 0.360123 + 25. A(C 1,C 0,H 10) 126.3408 0.339250 + 26. A(C 1,C 0,C 9) 117.9727 0.429283 + 27. A(C 9,C 0,H 10) 115.6865 0.366999 + 28. A(C 0,C 1,H 11) 107.3054 0.332441 + 29. A(C 0,C 1,C 2) 116.0651 0.396000 + 30. A(C 2,C 1,C 6) 107.0285 0.378368 + 31. A(C 6,C 1,H 11) 106.0401 0.318460 + 32. A(C 2,C 1,H 11) 114.2119 0.332984 + 33. A(C 0,C 1,C 6) 105.3814 0.377725 + 34. A(C 3,C 2,H 12) 116.2859 0.370269 + 35. A(C 1,C 2,H 12) 116.8431 0.336184 + 36. A(C 1,C 2,C 3) 126.8710 0.439111 + 37. A(C 2,C 3,C 4) 122.8219 0.433902 + 38. A(C 4,C 3,H 13) 116.6007 0.339143 + 39. A(C 2,C 3,H 13) 120.5774 0.377935 + 40. A(C 5,C 4,H 14) 121.0769 0.370389 + 41. A(C 3,C 4,H 14) 117.0517 0.336216 + 42. A(C 3,C 4,C 5) 121.8714 0.428873 + 43. A(H 15,C 5,H 16) 121.8696 0.295559 + 44. A(C 4,C 5,H 16) 118.6368 0.370663 + 45. A(C 4,C 5,H 15) 119.4936 0.372703 + 46. A(C 1,C 6,C 7) 105.3369 0.361949 + 47. A(C 7,C 6,H 18) 111.4262 0.320533 + 48. A(C 1,C 6,H 18) 106.7453 0.319848 + 49. A(C 7,C 6,H 17) 112.0904 0.324791 + 50. A(C 1,C 6,H 17) 104.9947 0.324094 + 51. A(H 17,C 6,H 18) 115.3673 0.288421 + 52. A(C 6,C 7,H 19) 110.5105 0.319418 + 53. A(C 8,C 7,H 20) 110.9818 0.328633 + 54. A(C 6,C 7,H 20) 104.7424 0.320214 + 55. A(C 8,C 7,H 19) 111.6254 0.327808 + 56. A(C 6,C 7,C 8) 111.9803 0.372727 + 57. A(H 19,C 7,H 20) 106.6581 0.283609 + 58. A(H 21,C 8,H 22) 102.4330 0.278507 + 59. A(C 7,C 8,C 9) 114.9290 0.383640 + 60. A(C 9,C 8,H 22) 111.2351 0.325844 + 61. A(C 7,C 8,H 22) 109.8658 0.325376 + 62. A(C 9,C 8,H 21) 108.7399 0.325219 + 63. A(C 7,C 8,H 21) 108.8677 0.324752 + 64. A(C 0,C 9,C 8) 123.0282 0.423064 + 65. A(C 8,C 9,H 23) 116.2819 0.333109 + 66. A(C 0,C 9,H 23) 120.6899 0.365226 + 67. D(C 6,C 1,C 0,H 10) 135.5467 0.016745 + 68. D(C 6,C 1,C 0,C 9) -44.4849 0.016745 + 69. D(C 2,C 1,C 0,H 10) 17.3385 0.016745 + 70. D(H 11,C 1,C 0,C 9) 68.2131 0.016745 + 71. D(C 2,C 1,C 0,C 9) -162.6930 0.016745 + 72. D(C 3,C 2,C 1,C 6) -119.9908 0.017080 + 73. D(C 3,C 2,C 1,C 0) -2.6924 0.017080 + 74. D(H 12,C 2,C 1,C 6) 60.0025 0.017080 + 75. D(C 3,C 2,C 1,H 11) 122.9718 0.017080 + 76. D(H 12,C 2,C 1,C 0) 177.3009 0.017080 + 77. D(H 13,C 3,C 2,H 12) -179.9852 0.053152 + 78. D(H 13,C 3,C 2,C 1) 0.0081 0.053152 + 79. D(C 4,C 3,C 2,H 12) 0.0072 0.053152 + 80. D(C 4,C 3,C 2,C 1) -179.9995 0.053152 + 81. D(C 5,C 4,C 3,C 2) 179.9999 0.013829 + 82. D(H 14,C 4,C 3,H 13) 179.9929 0.013829 + 83. D(H 14,C 4,C 3,C 2) 0.0002 0.013829 + 84. D(C 5,C 4,C 3,H 13) -0.0074 0.013829 + 85. D(H 16,C 5,C 4,H 14) 179.9999 0.046006 + 86. D(H 16,C 5,C 4,C 3) 0.0002 0.046006 + 87. D(H 15,C 5,C 4,H 14) -0.0003 0.046006 + 88. D(H 15,C 5,C 4,C 3) 180.0000 0.046006 + 89. D(H 17,C 6,C 1,H 11) 76.3445 0.010776 + 90. D(H 17,C 6,C 1,C 2) -45.9551 0.010776 + 91. D(H 17,C 6,C 1,C 0) -170.0708 0.010776 + 92. D(C 7,C 6,C 1,H 11) -42.1557 0.010776 + 93. D(C 7,C 6,C 1,C 2) -164.4554 0.010776 + 94. D(C 7,C 6,C 1,C 0) 71.4289 0.010776 + 95. D(C 8,C 7,C 6,H 18) 59.3840 0.011044 + 96. D(C 8,C 7,C 6,H 17) -169.6238 0.011044 + 97. D(C 8,C 7,C 6,C 1) -55.9924 0.011044 + 98. D(H 19,C 7,C 6,H 18) -65.7378 0.011044 + 99. D(H 19,C 7,C 6,H 17) 65.2544 0.011044 + 100. D(H 19,C 7,C 6,C 1) 178.8858 0.011044 + 101. D(H 21,C 8,C 7,H 20) 134.3884 0.014984 + 102. D(H 21,C 8,C 7,H 19) 15.5528 0.014984 + 103. D(H 21,C 8,C 7,C 6) -108.9513 0.014984 + 104. D(C 9,C 8,C 7,H 20) -103.3869 0.014984 + 105. D(C 9,C 8,C 7,H 19) 137.7775 0.014984 + 106. D(C 9,C 8,C 7,C 6) 13.2734 0.014984 + 107. D(H 23,C 9,C 8,H 21) -40.4910 0.014238 + 108. D(H 23,C 9,C 8,C 7) -162.7847 0.014238 + 109. D(C 0,C 9,C 8,H 22) -108.4214 0.014238 + 110. D(C 0,C 9,C 8,H 21) 139.5086 0.014238 + 111. D(C 0,C 9,C 8,C 7) 17.2149 0.014238 + 112. D(H 23,C 9,C 0,H 10) -0.0311 0.041105 + 113. D(H 23,C 9,C 0,C 1) 179.9971 0.041105 + 114. D(C 8,C 9,C 0,H 10) 179.9693 0.041105 + 115. D(C 8,C 9,C 0,C 1) -0.0025 0.041105 + ----------------------------------------------------------------- + +Number of atoms .... 24 +Number of degrees of freedom .... 115 + + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.603907 -0.557969 1.112354 + C 0.312887 -0.591970 -0.321746 + C -1.069943 -0.314247 -0.702951 + C -2.074043 -0.089153 0.100754 + C -3.444185 0.183667 -0.384990 + C -4.448422 0.409397 0.446771 + C 1.180106 0.513543 -0.939462 + C 2.617183 -0.010114 -0.865475 + C 3.008375 -0.369061 0.524893 + C 1.882189 -0.452405 1.490649 + H -0.120064 -0.610718 1.915118 + H 0.712241 -1.554914 -0.718621 + H -1.293236 -0.291300 -1.779590 + H -1.934399 -0.094949 1.159014 + H -3.593915 0.191390 -1.456156 + H -5.426268 0.603085 0.053107 + H -4.254396 0.392329 1.509510 + H 0.830940 0.605175 -1.964016 + H 1.044799 1.415071 -0.309336 + H 3.324011 0.724852 -1.314070 + H 2.626550 -0.903365 -1.524117 + H 3.754399 0.390512 0.902075 + H 3.612155 -1.319862 0.519249 + H 2.149126 -0.423086 2.547033 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 1.141219 -1.054409 2.102044 + 1 C 6.0000 0 12.011 0.591271 -1.118661 -0.608012 + 2 C 6.0000 0 12.011 -2.021899 -0.593841 -1.328385 + 3 C 6.0000 0 12.011 -3.919373 -0.168475 0.190397 + 4 C 6.0000 0 12.011 -6.508566 0.347080 -0.727526 + 5 C 6.0000 0 12.011 -8.406299 0.773648 0.844275 + 6 C 6.0000 0 12.011 2.230077 0.970456 -1.775326 + 7 C 6.0000 0 12.011 4.945759 -0.019113 -1.635511 + 8 C 6.0000 0 12.011 5.685005 -0.697424 0.991904 + 9 C 6.0000 0 12.011 3.556822 -0.854922 2.816918 + 10 H 1.0000 0 1.008 -0.226888 -1.154090 3.619049 + 11 H 1.0000 0 1.008 1.345940 -2.938362 -1.357997 + 12 H 1.0000 0 1.008 -2.443862 -0.550477 -3.362938 + 13 H 1.0000 0 1.008 -3.655484 -0.179428 2.190219 + 14 H 1.0000 0 1.008 -6.791515 0.361675 -2.751736 + 15 H 1.0000 0 1.008 -10.254160 1.139665 0.100358 + 16 H 1.0000 0 1.008 -8.039643 0.741394 2.852560 + 17 H 1.0000 0 1.008 1.570249 1.143615 -3.711452 + 18 H 1.0000 0 1.008 1.974384 2.674097 -0.584560 + 19 H 1.0000 0 1.008 6.281470 1.369772 -2.483232 + 20 H 1.0000 0 1.008 4.963460 -1.707112 -2.880164 + 21 H 1.0000 0 1.008 7.094786 0.737961 1.704675 + 22 H 1.0000 0 1.008 6.825984 -2.494178 0.981238 + 23 H 1.0000 0 1.008 4.061260 -0.799517 4.813195 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.463725219569 0.00000000 0.00000000 + C 2 1 0 1.461049665704 116.06514144 0.00000000 + C 3 2 1 1.305689796951 126.87104026 357.30757937 + C 4 3 2 1.479076430108 122.82187966 180.00052786 + C 5 4 3 1.323356469811 121.87144537 179.99994930 + C 2 1 3 1.534861832148 105.38141182 118.20812413 + C 7 2 1 1.531300438760 105.33685059 71.42892334 + C 8 7 2 1.488286701243 111.98030480 304.00757215 + C 1 2 3 1.337256795326 117.97265834 197.30697104 + H 1 2 3 1.082287626067 126.34083861 17.33854400 + H 2 1 3 1.115461577141 107.30539725 230.90608039 + H 3 2 1 1.099789918566 116.84306453 177.30091413 + H 4 3 2 1.067449421730 120.57742251 0.00000000 + H 5 4 3 1.081607746452 117.05168963 0.00000000 + H 6 5 4 1.071759854611 119.49357709 179.99995252 + H 6 5 4 1.080440459915 118.63682164 0.00000000 + H 7 2 1 1.086289196253 104.99467754 189.92917726 + H 7 2 1 1.108205529182 106.74528516 312.86853753 + H 8 7 2 1.114010016456 110.51049939 178.88576737 + H 8 7 2 1.109862322026 104.74243404 64.37165051 + H 9 8 7 1.129499540517 108.86767213 251.04868689 + H 9 8 7 1.126323525785 109.86576896 139.61659242 + H 10 1 2 1.089982624259 120.68994429 179.99712376 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.766039800298 0.00000000 0.00000000 + C 2 1 0 2.760983736238 116.06514144 0.00000000 + C 3 2 1 2.467396132092 126.87104026 357.30757937 + C 4 3 2 2.795049384041 122.82187966 180.00052786 + C 5 4 3 2.500781305495 121.87144537 179.99994930 + C 2 1 3 2.900468516169 105.38141182 118.20812413 + C 7 2 1 2.893738458010 105.33685059 71.42892334 + C 8 7 2 2.812454274106 111.98030480 304.00757215 + C 1 2 3 2.527049113891 117.97265834 197.30697104 + H 1 2 3 2.045227211399 126.34083861 17.33854400 + H 2 1 3 2.107916893708 107.30539725 230.90608039 + H 3 2 1 2.078301750937 116.84306453 177.30091413 + H 4 3 2 2.017187068883 120.57742251 0.00000000 + H 5 4 3 2.043942425122 117.05168963 0.00000000 + H 6 5 4 2.025332606546 119.49357709 179.99995252 + H 6 5 4 2.041736573247 118.63682164 0.00000000 + H 7 2 1 2.052789083156 104.99467754 189.92917726 + H 7 2 1 2.094204950251 106.74528516 312.86853753 + H 8 7 2 2.105173841548 110.51049939 178.88576737 + H 8 7 2 2.097335834988 104.74243404 64.37165051 + H 9 8 7 2.134444799968 108.86767213 251.04868689 + H 9 8 7 2.128443001926 109.86576896 139.61659242 + H 10 1 2 2.059768650582 120.68994429 179.99712376 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} + Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H basis set group => 2 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H basis set group => 2 + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS + -- RI-GTO INTEGRALS CHOSEN -- +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 24 +Number of basis functions ... 210 +Number of shells ... 102 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 644 + # of shells in Aux-J ... 220 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 5253 +Shell pairs after pre-screening ... 4631 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 11637 + la=0 lb=0: 1540 shell pairs + la=1 lb=0: 1742 shell pairs + la=1 lb=1: 519 shell pairs + la=2 lb=0: 499 shell pairs + la=2 lb=1: 286 shell pairs + la=2 lb=2: 45 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.20 + MB left = 4086.80 + MB needed = 0.68 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 495.344801026034 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 4.229e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.006 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 104566 +Total number of batches ... 1646 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4357 +Grids setup in 0.4 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.5 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 27.1 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... PBE + PBE kappa parameter XKappa .... 0.804000 + PBE mue parameter XMuePBE .... 0.219520 + Correlation Functional Correlation .... PBE + PBE beta parameter CBetaPBE .... 0.066725 + LDA part of GGA corr. LDAOpt .... PW91-LDA + Gradients option PostSCFGGA .... off + NL short-range parameter .... 6.400000 + RI-approximation to the Coulomb term is turned on + Number of AuxJ basis functions .... 644 + + +General Settings: + Integral files IntName .... orca + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 74 + Basis Dimension Dim .... 210 + Nuclear Repulsion ENuc .... 495.3448010260 Eh + +Convergence Acceleration: + AO-DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + MO-DIIS CNVKDIIS .... off + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 50 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 24 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold (grad. norm) .... 1.000e-05 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 1.000e-02 + NR start threshold (gradient norm) .... 1.000e-04 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Quad. conv. algorithm .... NR + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Pseudo random numbers .... off + Inactive MOs .... canonical + Orbital update algorithm .... Taylor + Preconditioner .... Diag + Full preconditioner red. dimension .... 250 + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Hessian update SOSCFHessUp .... L-BFGS + Autom. constraints SOSCFAutoConstrain .... off + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Initializing the effective Hamiltonian ... done +Setting up the integral package (SHARK) ... done +Starting the Coulomb interaction ... done ( 0.0 sec) +Making the grid ... done ( 0.1 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.0 sec) + promolecular density results + # of electrons = 73.996793745 + EX = -55.296784604 + EC = -2.431446455 + EX+EC = -57.728231059 +Transforming the Hamiltonian ... done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.2 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.6 sec +Maximum memory used throughout the entire GUESS-calculation: 12.1 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------------------- + ORCA LEAN-SCF + memory conserving SCF solver +------------------------------------------------------------------------------------------- + +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -388.3579595856638775 0.00e+00 9.40e-03 6.19e-02 1.33e-01 0.700 0.2 + 2 -388.4746041459994217 -1.17e-01 6.96e-03 3.85e-02 6.79e-02 0.700 0.2 + ***Turning on AO-DIIS*** + 3 -388.5176759738571377 -4.31e-02 2.90e-03 1.21e-02 2.40e-02 0.700 0.3 + 4 -388.5426648825633151 -2.50e-02 4.66e-03 2.41e-02 9.19e-03 0.000 0.2 + 5 -388.5981366745770060 -5.55e-02 1.13e-03 6.65e-03 6.42e-03 0.000 0.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -388.5986021055870765 -4.65e-04 4.23e-04 3.16e-03 1.13e-03 0.2 + *** Restarting incremental Fock matrix formation *** + 7 -388.5986326400850999 -3.05e-05 2.88e-04 2.20e-03 2.56e-04 0.2 + 8 -388.5986303481639084 2.29e-06 1.10e-04 1.70e-03 6.71e-04 0.1 + 9 -388.5986353351336788 -4.99e-06 1.37e-04 7.68e-04 2.12e-04 0.1 + 10 -388.5986350226748414 3.12e-07 5.65e-05 4.93e-04 1.84e-04 0.1 + 11 -388.5986363573222775 -1.33e-06 4.02e-05 4.01e-04 5.55e-05 0.1 + 12 -388.5986361641616327 1.93e-07 2.33e-05 2.02e-04 9.43e-05 0.1 + 13 -388.5986364263133623 -2.62e-07 7.78e-06 5.72e-05 8.84e-06 0.1 + 14 -388.5986364272025071 -8.89e-10 3.32e-06 3.79e-05 1.58e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 14 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -388.59863643158172 Eh -10574.30648 eV + +Components: +Nuclear Repulsion : 495.34480102603430 Eh 13479.01730 eV +Electronic Energy : -883.94343745761603 Eh -24053.32378 eV +One Electron Energy: -1504.66268793935842 Eh -40943.95329 eV +Two Electron Energy: 620.71925048174239 Eh 16890.62951 eV + +Virial components: +Potential Energy : -773.31438769904253 Eh -21042.95429 eV +Kinetic Energy : 384.71575126746075 Eh 10468.64781 eV +Virial Ratio : 2.01009286765964 + +DFT components: +N(Alpha) : 37.000026196893 electrons +N(Beta) : 37.000026196893 electrons +N(Total) : 74.000052393786 electrons +E(X) : -56.501847795728 Eh +E(C) : -2.442234716612 Eh +E(XC) : -58.944082512340 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 8.8914e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.7880e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 3.3152e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.1268e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.5769e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.0815e-05 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -9.899452 -269.3778 + 1 2.0000 -9.897998 -269.3382 + 2 2.0000 -9.893383 -269.2126 + 3 2.0000 -9.893256 -269.2092 + 4 2.0000 -9.892564 -269.1903 + 5 2.0000 -9.888078 -269.0683 + 6 2.0000 -9.887551 -269.0540 + 7 2.0000 -9.884430 -268.9690 + 8 2.0000 -9.884142 -268.9612 + 9 2.0000 -9.882643 -268.9204 + 10 2.0000 -0.777733 -21.1632 + 11 2.0000 -0.726731 -19.7753 + 12 2.0000 -0.689401 -18.7596 + 13 2.0000 -0.665494 -18.1090 + 14 2.0000 -0.640070 -17.4172 + 15 2.0000 -0.562693 -15.3117 + 16 2.0000 -0.537504 -14.6262 + 17 2.0000 -0.506364 -13.7789 + 18 2.0000 -0.493934 -13.4406 + 19 2.0000 -0.461670 -12.5627 + 20 2.0000 -0.448778 -12.2119 + 21 2.0000 -0.416159 -11.3243 + 22 2.0000 -0.409534 -11.1440 + 23 2.0000 -0.387892 -10.5551 + 24 2.0000 -0.367796 -10.0083 + 25 2.0000 -0.360301 -9.8043 + 26 2.0000 -0.354169 -9.6374 + 27 2.0000 -0.338901 -9.2220 + 28 2.0000 -0.337756 -9.1908 + 29 2.0000 -0.324582 -8.8323 + 30 2.0000 -0.300626 -8.1804 + 31 2.0000 -0.288093 -7.8394 + 32 2.0000 -0.286347 -7.7919 + 33 2.0000 -0.277497 -7.5511 + 34 2.0000 -0.264036 -7.1848 + 35 2.0000 -0.212735 -5.7888 + 36 2.0000 -0.197365 -5.3706 + 37 0.0000 -0.045195 -1.2298 + 38 0.0000 -0.018583 -0.5057 + 39 0.0000 0.029416 0.8004 + 40 0.0000 0.041783 1.1370 + 41 0.0000 0.043383 1.1805 + 42 0.0000 0.059222 1.6115 + 43 0.0000 0.072890 1.9834 + 44 0.0000 0.082214 2.2372 + 45 0.0000 0.084511 2.2997 + 46 0.0000 0.098299 2.6748 + 47 0.0000 0.106619 2.9012 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.032250 + 1 C : 0.035238 + 2 C : -0.048492 + 3 C : 0.022371 + 4 C : -0.010343 + 5 C : -0.013291 + 6 C : -0.005254 + 7 C : 0.015147 + 8 C : 0.043021 + 9 C : -0.092299 + 10 H : -0.019044 + 11 H : 0.032250 + 12 H : -0.014925 + 13 H : -0.027459 + 14 H : -0.014284 + 15 H : 0.017742 + 16 H : 0.014667 + 17 H : 0.005523 + 18 H : 0.030059 + 19 H : 0.016116 + 20 H : 0.004105 + 21 H : 0.020740 + 22 H : 0.031577 + 23 H : -0.010913 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.170997 s : 3.170997 + pz : 0.875623 p : 2.827642 + px : 0.943911 + py : 1.008108 + dz2 : 0.007890 d : 0.033612 + dxz : 0.012175 + dyz : 0.004596 + dx2y2 : 0.004229 + dxy : 0.004722 + + 1 C s : 2.949504 s : 2.949504 + pz : 0.981401 p : 2.970248 + px : 0.991106 + py : 0.997741 + dz2 : 0.010252 d : 0.045009 + dxz : 0.008912 + dyz : 0.008306 + dx2y2 : 0.008910 + dxy : 0.008629 + + 2 C s : 3.204372 s : 3.204372 + pz : 0.900409 p : 2.808729 + px : 0.922019 + py : 0.986301 + dz2 : 0.009996 d : 0.035392 + dxz : 0.009486 + dyz : 0.002537 + dx2y2 : 0.005925 + dxy : 0.007448 + + 3 C s : 3.145312 s : 3.145312 + pz : 0.899317 p : 2.798339 + px : 0.902193 + py : 0.996829 + dz2 : 0.010017 d : 0.033978 + dxz : 0.009066 + dyz : 0.002630 + dx2y2 : 0.005627 + dxy : 0.006639 + + 4 C s : 3.160379 s : 3.160379 + pz : 0.891134 p : 2.815911 + px : 0.956984 + py : 0.967793 + dz2 : 0.010091 d : 0.034053 + dxz : 0.008811 + dyz : 0.002602 + dx2y2 : 0.005734 + dxy : 0.006815 + + 5 C s : 3.094506 s : 3.094506 + pz : 0.928588 p : 2.894413 + px : 0.951853 + py : 1.013973 + dz2 : 0.008111 d : 0.024371 + dxz : 0.007315 + dyz : 0.002099 + dx2y2 : 0.003722 + dxy : 0.003125 + + 6 C s : 3.044854 s : 3.044854 + pz : 0.965366 p : 2.925984 + px : 0.962960 + py : 0.997657 + dz2 : 0.007473 d : 0.034417 + dxz : 0.005624 + dyz : 0.005907 + dx2y2 : 0.008038 + dxy : 0.007375 + + 7 C s : 2.967707 s : 2.967707 + pz : 1.019185 p : 2.982639 + px : 0.970860 + py : 0.992594 + dz2 : 0.006614 d : 0.034507 + dxz : 0.007036 + dyz : 0.008669 + dx2y2 : 0.005465 + dxy : 0.006724 + + 8 C s : 2.918749 s : 2.918749 + pz : 0.979925 p : 3.003753 + px : 1.017534 + py : 1.006294 + dz2 : 0.009011 d : 0.034478 + dxz : 0.008214 + dyz : 0.005903 + dx2y2 : 0.002914 + dxy : 0.008436 + + 9 C s : 3.174917 s : 3.174917 + pz : 0.881440 p : 2.883868 + px : 0.995881 + py : 1.006548 + dz2 : 0.008455 d : 0.033513 + dxz : 0.010532 + dyz : 0.001632 + dx2y2 : 0.005014 + dxy : 0.007879 + + 10 H s : 0.994599 s : 0.994599 + pz : 0.009288 p : 0.024446 + px : 0.009389 + py : 0.005768 + + 11 H s : 0.945921 s : 0.945921 + pz : 0.005728 p : 0.021829 + px : 0.004900 + py : 0.011201 + + 12 H s : 0.992015 s : 0.992015 + pz : 0.013694 p : 0.022910 + px : 0.004298 + py : 0.004918 + + 13 H s : 1.002431 s : 1.002431 + pz : 0.014809 p : 0.025029 + px : 0.004838 + py : 0.005382 + + 14 H s : 0.990988 s : 0.990988 + pz : 0.014248 p : 0.023296 + px : 0.004191 + py : 0.004857 + + 15 H s : 0.957418 s : 0.957418 + pz : 0.005892 p : 0.024841 + px : 0.013002 + py : 0.005947 + + 16 H s : 0.960811 s : 0.960811 + pz : 0.014133 p : 0.024522 + px : 0.004966 + py : 0.005423 + + 17 H s : 0.971632 s : 0.971632 + pz : 0.012647 p : 0.022846 + px : 0.005470 + py : 0.004729 + + 18 H s : 0.948337 s : 0.948337 + pz : 0.007395 p : 0.021604 + px : 0.004171 + py : 0.010038 + + 19 H s : 0.962299 s : 0.962299 + pz : 0.005588 p : 0.021585 + px : 0.007568 + py : 0.008430 + + 20 H s : 0.973572 s : 0.973572 + pz : 0.007479 p : 0.022324 + px : 0.004862 + py : 0.009983 + + 21 H s : 0.957460 s : 0.957460 + pz : 0.004976 p : 0.021800 + px : 0.008094 + py : 0.008730 + + 22 H s : 0.946307 s : 0.946307 + pz : 0.004239 p : 0.022115 + px : 0.007013 + py : 0.010863 + + 23 H s : 0.988192 s : 0.988192 + pz : 0.013213 p : 0.022721 + px : 0.004389 + py : 0.005119 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : -0.039956 + 1 C : -0.050013 + 2 C : -0.021945 + 3 C : -0.041489 + 4 C : -0.024228 + 5 C : -0.058553 + 6 C : -0.015502 + 7 C : -0.048571 + 8 C : -0.057543 + 9 C : -0.038010 + 10 H : 0.023917 + 11 H : 0.044924 + 12 H : 0.024844 + 13 H : 0.020341 + 14 H : 0.025216 + 15 H : 0.023104 + 16 H : 0.022931 + 17 H : 0.020735 + 18 H : 0.030439 + 19 H : 0.027986 + 20 H : 0.024723 + 21 H : 0.039677 + 22 H : 0.043719 + 23 H : 0.023254 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.862552 s : 2.862552 + pz : 1.023787 p : 3.086079 + px : 1.078422 + py : 0.983869 + dz2 : 0.024018 d : 0.091326 + dxz : 0.035637 + dyz : 0.008951 + dx2y2 : 0.012823 + dxy : 0.009897 + + 1 C s : 2.819550 s : 2.819550 + pz : 1.048151 p : 3.114927 + px : 1.032199 + py : 1.034577 + dz2 : 0.029005 d : 0.115537 + dxz : 0.021486 + dyz : 0.019263 + dx2y2 : 0.023278 + dxy : 0.022505 + + 2 C s : 2.859378 s : 2.859378 + pz : 1.054818 p : 3.065824 + px : 1.047682 + py : 0.963323 + dz2 : 0.029531 d : 0.096744 + dxz : 0.028223 + dyz : 0.005490 + dx2y2 : 0.017522 + dxy : 0.015979 + + 3 C s : 2.856605 s : 2.856605 + pz : 1.062663 p : 3.091602 + px : 1.041565 + py : 0.987373 + dz2 : 0.029428 d : 0.093282 + dxz : 0.027646 + dyz : 0.005798 + dx2y2 : 0.015888 + dxy : 0.014522 + + 4 C s : 2.871141 s : 2.871141 + pz : 1.061009 p : 3.061990 + px : 1.048631 + py : 0.952350 + dz2 : 0.028475 d : 0.091098 + dxz : 0.026682 + dyz : 0.005633 + dx2y2 : 0.015346 + dxy : 0.014962 + + 5 C s : 2.877467 s : 2.877467 + pz : 1.057942 p : 3.112514 + px : 1.060248 + py : 0.994323 + dz2 : 0.023656 d : 0.068573 + dxz : 0.022264 + dyz : 0.004614 + dx2y2 : 0.011109 + dxy : 0.006930 + + 6 C s : 2.848270 s : 2.848270 + pz : 1.042240 p : 3.079907 + px : 1.006116 + py : 1.031551 + dz2 : 0.019932 d : 0.087325 + dxz : 0.013217 + dyz : 0.016268 + dx2y2 : 0.019444 + dxy : 0.018464 + + 7 C s : 2.840014 s : 2.840014 + pz : 1.033123 p : 3.118901 + px : 1.029114 + py : 1.056663 + dz2 : 0.019315 d : 0.089656 + dxz : 0.015588 + dyz : 0.022566 + dx2y2 : 0.014837 + dxy : 0.017350 + + 8 C s : 2.834691 s : 2.834691 + pz : 1.041405 p : 3.131931 + px : 1.034419 + py : 1.056107 + dz2 : 0.024203 d : 0.090921 + dxz : 0.024025 + dyz : 0.012714 + dx2y2 : 0.007031 + dxy : 0.022948 + + 9 C s : 2.868517 s : 2.868517 + pz : 1.028829 p : 3.080024 + px : 1.071570 + py : 0.979625 + dz2 : 0.023639 d : 0.089470 + dxz : 0.032510 + dyz : 0.002817 + dx2y2 : 0.014408 + dxy : 0.016096 + + 10 H s : 0.902451 s : 0.902451 + pz : 0.030003 p : 0.073631 + px : 0.026445 + py : 0.017184 + + 11 H s : 0.888741 s : 0.888741 + pz : 0.016639 p : 0.066334 + px : 0.016031 + py : 0.033664 + + 12 H s : 0.907959 s : 0.907959 + pz : 0.039618 p : 0.067196 + px : 0.013087 + py : 0.014491 + + 13 H s : 0.906098 s : 0.906098 + pz : 0.043534 p : 0.073561 + px : 0.014168 + py : 0.015858 + + 14 H s : 0.906395 s : 0.906395 + pz : 0.041779 p : 0.068389 + px : 0.012758 + py : 0.013851 + + 15 H s : 0.904383 s : 0.904383 + pz : 0.017150 p : 0.072513 + px : 0.037477 + py : 0.017885 + + 16 H s : 0.906161 s : 0.906161 + pz : 0.041348 p : 0.070908 + px : 0.013376 + py : 0.016184 + + 17 H s : 0.909447 s : 0.909447 + pz : 0.038993 p : 0.069817 + px : 0.017143 + py : 0.013681 + + 18 H s : 0.903051 s : 0.903051 + pz : 0.021630 p : 0.066510 + px : 0.013345 + py : 0.031534 + + 19 H s : 0.908122 s : 0.908122 + pz : 0.016221 p : 0.063893 + px : 0.023680 + py : 0.023992 + + 20 H s : 0.910408 s : 0.910408 + pz : 0.021662 p : 0.064869 + px : 0.013078 + py : 0.030128 + + 21 H s : 0.898793 s : 0.898793 + pz : 0.014432 p : 0.061530 + px : 0.023230 + py : 0.023868 + + 22 H s : 0.893538 s : 0.893538 + pz : 0.012094 p : 0.062742 + px : 0.019808 + py : 0.030840 + + 23 H s : 0.907961 s : 0.907961 + pz : 0.039910 p : 0.068785 + px : 0.013414 + py : 0.015461 + + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 6.0323 6.0000 -0.0323 3.9625 3.9625 0.0000 + 1 C 5.9648 6.0000 0.0352 3.8581 3.8581 -0.0000 + 2 C 6.0485 6.0000 -0.0485 3.9346 3.9346 0.0000 + 3 C 5.9776 6.0000 0.0224 3.9230 3.9230 0.0000 + 4 C 6.0103 6.0000 -0.0103 4.0203 4.0203 -0.0000 + 5 C 6.0133 6.0000 -0.0133 3.9016 3.9016 -0.0000 + 6 C 6.0053 6.0000 -0.0053 4.0845 4.0845 0.0000 + 7 C 5.9849 6.0000 0.0151 4.1138 4.1138 0.0000 + 8 C 5.9570 6.0000 0.0430 4.0017 4.0017 0.0000 + 9 C 6.0923 6.0000 -0.0923 4.0594 4.0594 0.0000 + 10 H 1.0190 1.0000 -0.0190 0.9906 0.9906 -0.0000 + 11 H 0.9678 1.0000 0.0322 0.9796 0.9796 -0.0000 + 12 H 1.0149 1.0000 -0.0149 0.9933 0.9933 -0.0000 + 13 H 1.0275 1.0000 -0.0275 0.9985 0.9985 0.0000 + 14 H 1.0143 1.0000 -0.0143 0.9848 0.9848 0.0000 + 15 H 0.9823 1.0000 0.0177 0.9740 0.9740 -0.0000 + 16 H 0.9853 1.0000 0.0147 0.9832 0.9832 -0.0000 + 17 H 0.9945 1.0000 0.0055 0.9866 0.9866 0.0000 + 18 H 0.9699 1.0000 0.0301 0.9898 0.9898 0.0000 + 19 H 0.9839 1.0000 0.0161 0.9731 0.9731 0.0000 + 20 H 0.9959 1.0000 0.0041 0.9808 0.9808 0.0000 + 21 H 0.9793 1.0000 0.0207 0.9740 0.9740 0.0000 + 22 H 0.9684 1.0000 0.0316 0.9769 0.9769 0.0000 + 23 H 1.0109 1.0000 -0.0109 0.9801 0.9801 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 0.9860 B( 0-C , 9-C ) : 1.8829 B( 0-C , 10-H ) : 0.9667 +B( 1-C , 2-C ) : 0.9782 B( 1-C , 6-C ) : 1.0292 B( 1-C , 11-H ) : 0.8650 +B( 2-C , 3-C ) : 1.8283 B( 2-C , 5-C ) : 0.1174 B( 2-C , 12-H ) : 0.9584 +B( 3-C , 4-C ) : 1.0928 B( 3-C , 13-H ) : 0.9500 B( 4-C , 5-C ) : 1.9021 +B( 4-C , 14-H ) : 0.9698 B( 5-C , 15-H ) : 0.9389 B( 5-C , 16-H ) : 0.9421 +B( 6-C , 7-C ) : 1.1152 B( 6-C , 17-H ) : 0.9321 B( 6-C , 18-H ) : 0.9278 +B( 7-C , 8-C ) : 1.0846 B( 7-C , 19-H ) : 0.9262 B( 7-C , 20-H ) : 0.9178 +B( 8-C , 9-C ) : 1.0906 B( 8-C , 21-H ) : 0.9113 B( 8-C , 22-H ) : 0.9047 +B( 9-C , 23-H ) : 0.9584 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 3 sec + +Total time .... 3.122 sec +Sum of individual times .... 2.935 sec ( 94.0%) + +SCF preparation .... 0.459 sec ( 14.7%) +Fock matrix formation .... 2.215 sec ( 71.0%) + Startup .... 0.003 sec ( 0.1% of F) + Split-RI-J .... 0.801 sec ( 36.2% of F) + XC integration .... 1.499 sec ( 67.7% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 0.421 sec ( 28.1% of XC) + Density eval. .... 0.255 sec ( 17.0% of XC) + XC-Functional eval. .... 0.069 sec ( 4.6% of XC) + XC-Potential eval. .... 0.318 sec ( 21.2% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.025 sec ( 0.8%) +Total Energy calculation .... 0.012 sec ( 0.4%) +Population analysis .... 0.021 sec ( 0.7%) +Orbital Transformation .... 0.026 sec ( 0.8%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.098 sec ( 3.1%) +SOSCF solution .... 0.078 sec ( 2.5%) +Finished LeanSCF after 3.1 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 13.2 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +The PBE functional is recognized +Active option DFTDOPT ... 5 + +------------------------- ---------------- +Dispersion correction -0.023727789 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.622364220530 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) +XC gradient ... done ( 0.9 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000000744 -0.000118428 0.000349576 + 2 C : -0.000015553 -0.000118829 -0.000105642 + 3 C : -0.000225178 -0.000079831 -0.000243193 + 4 C : -0.000366027 -0.000016013 0.000025413 + 5 C : -0.000337140 0.000047195 -0.000067642 + 6 C : -0.000336790 0.000069759 0.000101756 + 7 C : 0.000122511 0.000203179 -0.000285348 + 8 C : 0.000353283 0.000043870 -0.000239360 + 9 C : 0.000405502 -0.000034028 0.000106528 + 10 C : 0.000248939 -0.000071409 0.000422644 + 11 H : -0.000003965 -0.000041449 0.000148719 + 12 H : -0.000017536 -0.000068104 -0.000036086 + 13 H : -0.000063021 -0.000019643 -0.000091035 + 14 H : -0.000099105 0.000002995 0.000032420 + 15 H : -0.000077785 0.000012392 -0.000019441 + 16 H : -0.000057726 0.000013081 0.000008791 + 17 H : -0.000080096 0.000017308 0.000022930 + 18 H : 0.000027339 0.000064864 -0.000128761 + 19 H : 0.000043309 0.000093902 -0.000046770 + 20 H : 0.000098603 0.000047880 -0.000073170 + 21 H : 0.000105689 -0.000011008 -0.000090105 + 22 H : 0.000111628 0.000015576 0.000040670 + 23 H : 0.000119763 -0.000041676 0.000030147 + 24 H : 0.000042613 -0.000011581 0.000136958 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Norm of the Dispersion gradient ... 0.0012651552 +RMS gradient ... 0.0001491000 +MAX gradient ... 0.0004226440 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.013441279 0.007662256 -0.022771461 + 2 C : -0.001596761 -0.008320944 0.005270553 + 3 C : -0.015006432 0.018646456 0.034543942 + 4 C : 0.057287277 -0.012697687 -0.000301435 + 5 C : -0.038185406 0.006431010 -0.006647153 + 6 C : 0.007002079 -0.001469605 -0.005084109 + 7 C : -0.014578116 0.014251233 -0.006744341 + 8 C : 0.007975719 -0.013124926 0.036270901 + 9 C : -0.033069385 -0.000779298 -0.023080775 + 10 C : -0.008838818 0.003044662 -0.006792976 + 11 H : 0.014826688 0.002059912 -0.003866815 + 12 H : 0.008709826 0.002066889 0.005832987 + 13 H : -0.002611036 0.000803889 0.005597177 + 14 H : -0.000946958 -0.000100679 -0.025210061 + 15 H : 0.001447917 0.000038119 0.015490459 + 16 H : 0.020820692 -0.004065369 0.001175465 + 17 H : 0.003689993 -0.001191577 -0.015414341 + 18 H : -0.002012876 -0.013150833 0.014697861 + 19 H : 0.002118092 -0.004872355 0.008784466 + 20 H : 0.000186528 0.002690295 -0.000845029 + 21 H : -0.004208322 0.000203925 0.001403286 + 22 H : 0.006170825 0.006157364 -0.000615989 + 23 H : 0.004895667 -0.004366544 -0.002699565 + 24 H : -0.000635913 0.000083810 -0.008993045 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0002721939 -0.0003637826 -0.0000053904 + +Norm of the Cartesian gradient ... 0.1190342604 +RMS gradient ... 0.0140283221 +MAX gradient ... 0.0572872767 + +------- +TIMINGS +------- + +Total SCF gradient time .... 1.226 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.057 sec ( 4.7%) +RI-J Coulomb gradient .... 0.232 sec ( 18.9%) +XC gradient .... 0.889 sec ( 72.5%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.2 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 24 +Number of internal coordinates .... 115 +Current Energy .... -388.622364221 Eh +Current gradient norm .... 0.119034260 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Evaluating the initial hessian .... (Almloef) done +Projecting the Hessian .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.942513650 +Lowest eigenvalues of augmented Hessian: + -0.031470068 0.013829475 0.015064385 0.017101664 0.022883864 +Length of the computed step .... 0.354549402 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... 0.012829 + iter: 5 x= -0.034143 g= 4.864036 f(x)= 0.084302 + iter: 10 x= -0.055041 g= 1.023503 f(x)= 0.000000 +The output lambda is .... -0.055041 (11 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0279751442 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0842936312 RMS(Int)= 1.3079808124 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0111644833 0.0001000000 NO + MAX gradient 0.0636996244 0.0003000000 NO + RMS step 0.0279751442 0.0020000000 NO + MAX step 0.0788535579 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0417 Max(Angles) 2.80 + Max(Dihed) 4.09 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.4637 -0.033672 0.0351 1.4988 + 2. B(C 2,C 1) 1.4610 -0.031577 0.0312 1.4922 + 3. B(C 3,C 2) 1.3057 -0.063700 0.0372 1.3429 + 4. B(C 4,C 3) 1.4791 0.008227 -0.0086 1.4705 + 5. B(C 5,C 4) 1.3234 -0.037198 0.0231 1.3464 + 6. B(C 6,C 1) 1.5349 -0.025311 0.0314 1.5663 + 7. B(C 7,C 6) 1.5313 -0.006943 0.0077 1.5390 + 8. B(C 8,C 7) 1.4883 -0.040119 0.0417 1.5300 + 9. B(C 9,C 8) 1.4859 -0.014617 0.0154 1.5013 + 10. B(C 9,C 0) 1.3373 -0.019205 0.0133 1.3506 + 11. B(H 10,C 0) 1.0823 -0.012888 0.0160 1.0983 + 12. B(H 11,C 1) 1.1155 -0.000742 0.0010 1.1165 + 13. B(H 12,C 2) 1.0998 -0.004932 0.0065 1.1063 + 14. B(H 13,C 3) 1.0674 -0.025115 0.0298 1.0972 + 15. B(H 14,C 4) 1.0816 -0.015544 0.0193 1.1009 + 16. B(H 15,C 5) 1.0718 -0.020165 0.0242 1.0960 + 17. B(H 16,C 5) 1.0804 -0.014476 0.0179 1.0983 + 18. B(H 17,C 6) 1.0863 -0.014325 0.0180 1.1043 + 19. B(H 18,C 6) 1.1082 0.000775 -0.0010 1.1072 + 20. B(H 19,C 7) 1.1140 0.002236 -0.0031 1.1109 + 21. B(H 20,C 7) 1.1099 -0.001033 0.0014 1.1113 + 22. B(H 21,C 8) 1.1295 0.008009 -0.0116 1.1179 + 23. B(H 22,C 8) 1.1263 0.006326 -0.0090 1.1173 + 24. B(H 23,C 9) 1.0900 -0.008872 0.0113 1.1013 + 25. A(C 1,C 0,H 10) 126.34 0.011179 -1.89 124.45 + 26. A(C 1,C 0,C 9) 117.97 -0.004982 1.30 119.27 + 27. A(C 9,C 0,H 10) 115.69 -0.006198 0.59 116.28 + 28. A(C 0,C 1,H 11) 107.31 -0.000360 -0.39 106.92 + 29. A(C 0,C 1,C 2) 116.07 -0.002614 0.58 116.65 + 30. A(C 2,C 1,C 6) 107.03 -0.010120 2.18 109.21 + 31. A(C 6,C 1,H 11) 106.04 0.001598 -0.55 105.49 + 32. A(C 2,C 1,H 11) 114.21 0.008780 -2.40 111.82 + 33. A(C 0,C 1,C 6) 105.38 0.002511 0.76 106.14 + 34. A(C 3,C 2,H 12) 116.29 -0.000562 0.15 116.43 + 35. A(C 1,C 2,H 12) 116.84 0.007342 -1.00 115.85 + 36. A(C 1,C 2,C 3) 126.87 -0.006780 0.85 127.72 + 37. A(C 2,C 3,C 4) 122.82 -0.004140 0.52 123.34 + 38. A(C 4,C 3,H 13) 116.60 0.004450 -0.60 116.00 + 39. A(C 2,C 3,H 13) 120.58 -0.000310 0.08 120.66 + 40. A(C 5,C 4,H 14) 121.08 0.003819 -0.44 120.63 + 41. A(C 3,C 4,H 14) 117.05 0.005308 -0.70 116.35 + 42. A(C 3,C 4,C 5) 121.87 -0.009127 1.14 123.01 + 43. A(H 15,C 5,H 16) 121.87 0.008978 -1.37 120.50 + 44. A(C 4,C 5,H 16) 118.64 -0.004406 0.67 119.31 + 45. A(C 4,C 5,H 15) 119.49 -0.004572 0.69 120.19 + 46. A(C 1,C 6,C 7) 105.34 -0.008558 2.16 107.50 + 47. A(C 7,C 6,H 18) 111.43 -0.002594 -0.17 111.26 + 48. A(C 1,C 6,H 18) 106.75 0.002015 -0.10 106.65 + 49. A(C 7,C 6,H 17) 112.09 0.002710 -0.52 111.57 + 50. A(C 1,C 6,H 17) 104.99 -0.005785 2.12 107.11 + 51. A(H 17,C 6,H 18) 115.37 0.010079 -2.80 112.56 + 52. A(C 6,C 7,H 19) 110.51 -0.000816 -0.04 110.47 + 53. A(C 8,C 7,H 20) 110.98 0.000233 -0.05 110.93 + 54. A(C 6,C 7,H 20) 104.74 -0.002601 0.74 105.48 + 55. A(C 8,C 7,H 19) 111.63 0.000727 -0.17 111.46 + 56. A(C 6,C 7,C 8) 111.98 0.000293 0.27 112.26 + 57. A(H 19,C 7,H 20) 106.66 0.002050 -0.75 105.91 + 58. A(H 21,C 8,H 22) 102.43 -0.002081 0.07 102.50 + 59. A(C 7,C 8,C 9) 114.93 -0.000408 0.32 115.25 + 60. A(C 9,C 8,H 22) 111.24 0.004985 -1.00 110.23 + 61. A(C 7,C 8,H 22) 109.87 -0.001289 -0.03 109.84 + 62. A(C 9,C 8,H 21) 108.74 0.003192 -0.35 108.39 + 63. A(C 7,C 8,H 21) 108.87 -0.004759 1.00 109.87 + 64. A(C 0,C 9,C 8) 123.03 0.000126 0.41 123.44 + 65. A(C 8,C 9,H 23) 116.28 -0.001720 0.02 116.30 + 66. A(C 0,C 9,H 23) 120.69 0.001593 -0.43 120.26 + 67. D(C 6,C 1,C 0,H 10) 135.55 -0.007725 2.71 138.26 + 68. D(C 6,C 1,C 0,C 9) -44.48 -0.008247 3.40 -41.09 + 69. D(C 2,C 1,C 0,H 10) 17.34 0.004690 -0.89 16.45 + 70. D(H 11,C 1,C 0,C 9) 68.21 -0.005456 2.96 71.17 + 71. D(C 2,C 1,C 0,C 9) -162.69 0.004168 -0.20 -162.90 + 72. D(C 3,C 2,C 1,C 6) -119.99 0.001190 -0.54 -120.53 + 73. D(C 3,C 2,C 1,C 0) -2.69 -0.004369 2.32 -0.38 + 74. D(H 12,C 2,C 1,C 6) 60.00 0.002569 -1.27 58.74 + 75. D(C 3,C 2,C 1,H 11) 122.97 0.000870 0.07 123.04 + 76. D(H 12,C 2,C 1,C 0) 177.30 -0.002990 1.59 178.89 + 77. D(H 13,C 3,C 2,H 12) -179.99 -0.000254 0.15 -179.83 + 78. D(H 13,C 3,C 2,C 1) 0.01 0.001118 -0.57 -0.56 + 79. D(C 4,C 3,C 2,H 12) 0.01 0.000101 -0.08 -0.07 + 80. D(C 4,C 3,C 2,C 1) -180.00 0.001474 -0.80 -180.80 + 81. D(C 5,C 4,C 3,C 2) 180.00 -0.000018 -0.00 180.00 + 82. D(H 14,C 4,C 3,H 13) 179.99 0.000130 -0.09 179.90 + 83. D(H 14,C 4,C 3,C 2) 0.00 -0.000212 0.13 0.13 + 84. D(C 5,C 4,C 3,H 13) -0.01 0.000325 -0.22 -0.23 + 85. D(H 16,C 5,C 4,H 14) 180.00 0.000015 -0.02 179.98 + 86. D(H 16,C 5,C 4,C 3) 0.00 -0.000187 0.12 0.12 + 87. D(H 15,C 5,C 4,H 14) -0.00 -0.000084 0.04 0.04 + 88. D(H 15,C 5,C 4,C 3) 180.00 -0.000287 0.17 180.17 + 89. D(H 17,C 6,C 1,H 11) 76.34 0.003540 -2.39 73.96 + 90. D(H 17,C 6,C 1,C 2) -45.96 -0.002237 -0.44 -46.40 + 91. D(H 17,C 6,C 1,C 0) -170.07 0.004905 -2.73 -172.80 + 92. D(C 7,C 6,C 1,H 11) -42.16 0.007002 -3.75 -45.91 + 93. D(C 7,C 6,C 1,C 2) -164.46 0.001225 -1.80 -166.26 + 94. D(C 7,C 6,C 1,C 0) 71.43 0.008367 -4.09 67.34 + 95. D(C 8,C 7,C 6,H 18) 59.38 -0.005822 2.65 62.04 + 96. D(C 8,C 7,C 6,H 17) -169.62 0.008252 -1.84 -171.46 + 97. D(C 8,C 7,C 6,C 1) -55.99 -0.002100 1.63 -54.36 + 98. D(H 19,C 7,C 6,H 18) -65.74 -0.006372 2.71 -63.03 + 99. D(H 19,C 7,C 6,H 17) 65.25 0.007701 -1.79 63.47 + 100. D(H 19,C 7,C 6,C 1) 178.89 -0.002651 1.68 180.57 + 101. D(H 21,C 8,C 7,H 20) 134.39 0.002248 -0.70 133.69 + 102. D(H 21,C 8,C 7,H 19) 15.55 -0.000966 0.38 15.94 + 103. D(H 21,C 8,C 7,C 6) -108.95 -0.000666 0.36 -108.59 + 104. D(C 9,C 8,C 7,H 20) -103.39 0.002489 -0.16 -103.55 + 105. D(C 9,C 8,C 7,H 19) 137.78 -0.000726 0.93 138.70 + 106. D(C 9,C 8,C 7,C 6) 13.27 -0.000426 0.90 14.18 + 107. D(H 23,C 9,C 8,H 21) -40.49 -0.001554 -0.11 -40.61 + 108. D(H 23,C 9,C 8,C 7) -162.78 0.002493 -1.38 -164.17 + 109. D(C 0,C 9,C 8,H 22) -108.42 0.002143 -1.49 -109.91 + 110. D(C 0,C 9,C 8,H 21) 139.51 0.000240 -0.85 138.66 + 111. D(C 0,C 9,C 8,C 7) 17.21 0.004287 -2.12 15.09 + 112. D(H 23,C 9,C 0,H 10) -0.03 0.000049 -0.11 -0.14 + 113. D(H 23,C 9,C 0,C 1) 180.00 0.000510 -0.72 179.28 + 114. D(C 8,C 9,C 0,H 10) 179.97 -0.001821 0.66 180.63 + 115. D(C 8,C 9,C 0,C 1) -0.00 -0.001360 0.05 0.05 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.505 %) +Internal coordinates : 0.000 s ( 0.601 %) +B/P matrices and projection : 0.001 s (31.267 %) +Hessian update/contruction : 0.000 s ( 9.301 %) +Making the step : 0.002 s (44.581 %) +Converting the step to Cartesian: 0.000 s ( 2.692 %) +Storing new data : 0.000 s ( 0.697 %) +Checking convergence : 0.000 s ( 0.673 %) +Final printing : 0.000 s ( 9.661 %) +Total time : 0.004 s + +Time for energy+gradient : 7.221 s +Time for complete geometry iter : 7.848 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.635114 -0.591614 1.121396 + C 0.312090 -0.592756 -0.342232 + C -1.107769 -0.322518 -0.713252 + C -2.140962 -0.083554 0.110583 + C -3.506069 0.189159 -0.363099 + C -4.537329 0.427897 0.468993 + C 1.230643 0.498123 -0.989737 + C 2.683167 0.000620 -0.883528 + C 3.070635 -0.354148 0.553458 + C 1.922870 -0.480054 1.512968 + H -0.112249 -0.666046 1.922774 + H 0.670164 -1.567040 -0.753443 + H -1.328504 -0.307411 -1.797177 + H -1.999563 -0.079207 1.198657 + H -3.654177 0.187871 -1.453988 + H -5.537381 0.623202 0.065284 + H -4.365089 0.423667 1.553733 + H 0.915824 0.605163 -2.042821 + H 1.080726 1.426426 -0.405290 + H 3.381734 0.745516 -1.320920 + H 2.739550 -0.892841 -1.541905 + H 3.783612 0.407963 0.954247 + H 3.684858 -1.287414 0.561127 + H 2.178102 -0.465095 2.584170 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 1.200191 -1.117989 2.119130 + 1 C 6.0000 0 12.011 0.589764 -1.120146 -0.646724 + 2 C 6.0000 0 12.011 -2.093380 -0.609471 -1.347851 + 3 C 6.0000 0 12.011 -4.045831 -0.157894 0.208972 + 4 C 6.0000 0 12.011 -6.625510 0.357459 -0.686158 + 5 C 6.0000 0 12.011 -8.574309 0.808608 0.886269 + 6 C 6.0000 0 12.011 2.325579 0.941316 -1.870331 + 7 C 6.0000 0 12.011 5.070450 0.001172 -1.669627 + 8 C 6.0000 0 12.011 5.802659 -0.669242 1.045883 + 9 C 6.0000 0 12.011 3.633697 -0.907171 2.859095 + 10 H 1.0000 0 1.008 -0.212121 -1.258645 3.633516 + 11 H 1.0000 0 1.008 1.266427 -2.961276 -1.423801 + 12 H 1.0000 0 1.008 -2.510509 -0.580922 -3.396173 + 13 H 1.0000 0 1.008 -3.778627 -0.149679 2.265134 + 14 H 1.0000 0 1.008 -6.905393 0.355024 -2.747640 + 15 H 1.0000 0 1.008 -10.464134 1.177682 0.123369 + 16 H 1.0000 0 1.008 -8.248823 0.800615 2.936130 + 17 H 1.0000 0 1.008 1.730657 1.143592 -3.860372 + 18 H 1.0000 0 1.008 2.042276 2.695554 -0.765887 + 19 H 1.0000 0 1.008 6.390551 1.408820 -2.496178 + 20 H 1.0000 0 1.008 5.177000 -1.687224 -2.913777 + 21 H 1.0000 0 1.008 7.149990 0.770938 1.803265 + 22 H 1.0000 0 1.008 6.963373 -2.432861 1.060376 + 23 H 1.0000 0 1.008 4.116017 -0.878902 4.883373 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.498849738838 0.00000000 0.00000000 + C 2 1 0 1.492207343127 116.59769773 0.00000000 + C 3 2 1 1.342868039948 127.71823316 359.61215540 + C 4 3 2 1.470463985052 123.34269240 179.20380721 + C 5 4 3 1.346429164520 123.01459074 179.99755677 + C 2 1 3 1.566211618714 106.06813032 121.82010402 + C 7 2 1 1.539030048123 107.44766476 67.31607615 + C 8 7 2 1.530006748474 112.25816458 305.66988484 + C 1 2 3 1.350588806063 119.25289065 197.11545271 + H 1 2 3 1.098316595405 124.45751087 16.45191611 + H 2 1 3 1.116486338828 106.92975878 234.06653523 + H 3 2 1 1.106275992672 115.84537259 178.89034005 + H 4 3 2 1.097231807583 120.65871826 359.44034461 + H 5 4 3 1.100898107811 116.35169305 0.12791893 + H 6 5 4 1.096006428322 120.18714470 180.17281343 + H 6 5 4 1.098337449535 119.31132431 0.11683202 + H 7 2 1 1.104334662408 107.13079668 187.22000883 + H 7 2 1 1.107158336929 106.63896287 307.94845203 + H 8 7 2 1.110935255800 110.45962380 180.58443925 + H 8 7 2 1.111265313634 105.47992867 66.58656477 + H 9 8 7 1.117935700342 109.88612075 251.41018245 + H 9 8 7 1.117280558821 109.83743226 139.37998381 + H 10 1 2 1.101290495718 120.27188179 179.25742350 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.832415522304 0.00000000 0.00000000 + C 2 1 0 2.819863213537 116.59769773 0.00000000 + C 3 2 1 2.537652829497 127.71823316 359.61215540 + C 4 3 2 2.778774221542 123.34269240 179.20380721 + C 5 4 3 2.544382379667 123.01459074 179.99755677 + C 2 1 3 2.959711027135 106.06813032 121.82010402 + C 7 2 1 2.908345302827 107.44766476 67.31607615 + C 8 7 2 2.891293737668 112.25816458 305.66988484 + C 1 2 3 2.552242962998 119.25289065 197.11545271 + H 1 2 3 2.075517573656 124.45751087 16.45191611 + H 2 1 3 2.109853412650 106.92975878 234.06653523 + H 3 2 1 2.090558654682 115.84537259 178.89034005 + H 4 3 2 2.073467621759 120.65871826 359.44034461 + H 5 4 3 2.080395925115 116.35169305 0.12791893 + H 6 5 4 2.071151990545 120.18714470 180.17281343 + H 6 5 4 2.075556982250 119.31132431 0.11683202 + H 7 2 1 2.086890072148 107.13079668 187.22000883 + H 7 2 1 2.092226043683 106.63896287 307.94845203 + H 8 7 2 2.099363385979 110.45962380 180.58443925 + H 8 7 2 2.099987104894 105.47992867 66.58656477 + H 9 8 7 2.112592308980 109.88612075 251.41018245 + H 9 8 7 2.111354270927 109.83743226 139.37998381 + H 10 1 2 2.081137430797 120.27188179 179.25742350 + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 24 +Number of basis functions ... 210 +Number of shells ... 102 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 644 + # of shells in Aux-J ... 220 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 5253 +Shell pairs after pre-screening ... 4588 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 11488 + la=0 lb=0: 1531 shell pairs + la=1 lb=0: 1725 shell pairs + la=1 lb=1: 513 shell pairs + la=2 lb=0: 496 shell pairs + la=2 lb=1: 279 shell pairs + la=2 lb=2: 44 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.49 + MB left = 4086.51 + MB needed = 0.68 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 486.213705660454 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.336e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.006 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 104713 +Total number of batches ... 1649 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4363 +Grids setup in 0.4 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.5 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 27.5 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 12.4 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -388.6139209860997994 0.00e+00 1.83e-03 2.34e-02 1.04e-02 0.700 0.2 + 2 -388.6150787288098059 -1.16e-03 1.55e-03 1.98e-02 7.07e-03 0.700 0.2 + ***Turning on AO-DIIS*** + 3 -388.6159112039713932 -8.32e-04 1.14e-03 1.41e-02 4.88e-03 0.700 0.2 + 4 -388.6164864905400123 -5.75e-04 2.74e-03 3.45e-02 3.45e-03 0.000 0.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -388.6178328042518046 -1.35e-03 1.14e-04 8.63e-04 7.61e-04 0.2 + *** Restarting incremental Fock matrix formation *** + 6 -388.6178365409199955 -3.74e-06 7.89e-05 6.03e-04 9.47e-05 0.2 + 7 -388.6178362047713222 3.36e-07 4.48e-05 3.46e-04 1.29e-04 0.1 + 8 -388.6178372522055611 -1.05e-06 2.22e-05 2.59e-04 5.27e-05 0.1 + 9 -388.6178370916574636 1.61e-07 1.63e-05 1.95e-04 1.38e-04 0.1 + 10 -388.6178372829238583 -1.91e-07 6.41e-06 5.20e-05 9.62e-06 0.2 + 11 -388.6178372789074160 4.02e-09 4.32e-06 4.81e-05 2.66e-05 0.2 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -388.61783728645645 Eh -10574.82897 eV + +Components: +Nuclear Repulsion : 486.21370566045408 Eh 13230.54756 eV +Electronic Energy : -874.83154294691053 Eh -23805.37653 eV +One Electron Energy: -1486.58179093063154 Eh -40451.94707 eV +Two Electron Energy: 611.75024798372101 Eh 16646.57054 eV + +Virial components: +Potential Energy : -772.65838920677629 Eh -21025.10367 eV +Kinetic Energy : 384.04055192031990 Eh 10450.27470 eV +Virial Ratio : 2.01191875530656 + +DFT components: +N(Alpha) : 37.000004177183 electrons +N(Beta) : 37.000004177183 electrons +N(Total) : 74.000008354367 electrons +E(X) : -56.349111183311 Eh +E(C) : -2.429876565538 Eh +E(XC) : -58.778987748849 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -4.0164e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.8077e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 4.3219e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 7.6116e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.6571e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 4.4487e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 2 sec +Finished LeanSCF after 2.4 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 13.1 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.023173640 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.641010926467 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) +XC gradient ... done ( 0.8 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000002173 -0.000131280 0.000357112 + 2 C : -0.000030072 -0.000118688 -0.000112217 + 3 C : -0.000222805 -0.000084703 -0.000238590 + 4 C : -0.000353306 -0.000009352 0.000025457 + 5 C : -0.000315564 0.000046867 -0.000061869 + 6 C : -0.000321812 0.000068811 0.000100194 + 7 C : 0.000118953 0.000204152 -0.000299580 + 8 C : 0.000349401 0.000051640 -0.000241182 + 9 C : 0.000401704 -0.000028027 0.000113886 + 10 C : 0.000236362 -0.000077232 0.000428844 + 11 H : -0.000003515 -0.000043051 0.000145945 + 12 H : -0.000024523 -0.000072262 -0.000041133 + 13 H : -0.000060390 -0.000020329 -0.000088913 + 14 H : -0.000094158 0.000006078 0.000034481 + 15 H : -0.000073501 0.000012154 -0.000019840 + 16 H : -0.000058133 0.000013249 0.000008533 + 17 H : -0.000075816 0.000016964 0.000024574 + 18 H : 0.000028125 0.000063904 -0.000126479 + 19 H : 0.000039934 0.000098973 -0.000054036 + 20 H : 0.000094290 0.000047185 -0.000071447 + 21 H : 0.000102531 -0.000010464 -0.000090300 + 22 H : 0.000109157 0.000017549 0.000043738 + 23 H : 0.000117024 -0.000040163 0.000031532 + 24 H : 0.000038291 -0.000011976 0.000131290 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Norm of the Dispersion gradient ... 0.0012543373 +RMS gradient ... 0.0001478251 +MAX gradient ... 0.0004288435 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.011759361 0.003368609 -0.011400028 + 2 C : -0.002238189 -0.013485891 -0.001202672 + 3 C : -0.002048810 0.007766731 0.007441258 + 4 C : 0.017732878 -0.004526330 0.001329853 + 5 C : -0.015164948 0.002808598 -0.005177531 + 6 C : 0.000615382 -0.000003345 0.003110845 + 7 C : -0.003250513 0.016704394 -0.004901351 + 8 C : 0.008894295 -0.003744886 0.013210973 + 9 C : -0.013014017 -0.002934178 -0.007562053 + 10 C : 0.000256241 0.001058456 0.000871500 + 11 H : 0.006322833 0.001632103 0.003265579 + 12 H : 0.006649637 0.001052244 0.004369607 + 13 H : -0.002140614 0.000640910 0.000836433 + 14 H : -0.000567675 -0.000007308 -0.004165023 + 15 H : 0.000902763 -0.000134878 0.002449929 + 16 H : 0.003856131 -0.000883082 -0.003020671 + 17 H : 0.003839951 -0.000894614 -0.002869404 + 18 H : -0.002847957 -0.006956919 0.002923088 + 19 H : 0.001541105 -0.004077690 0.005440445 + 20 H : -0.000318474 0.000609539 -0.001579809 + 21 H : -0.003119209 0.000759031 -0.000945889 + 22 H : 0.002641483 0.000822939 -0.000189001 + 23 H : 0.002399850 -0.000285410 -0.000785733 + 24 H : 0.000817216 0.000710975 -0.001450346 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000510928 -0.0003258093 0.0000663180 + +Norm of the Cartesian gradient ... 0.0485732722 +RMS gradient ... 0.0057244150 +MAX gradient ... 0.0177328778 + +------- +TIMINGS +------- + +Total SCF gradient time .... 1.195 sec + +Densities .... 0.006 sec ( 0.5%) +One electron gradient .... 0.071 sec ( 6.0%) +RI-J Coulomb gradient .... 0.228 sec ( 19.1%) +XC gradient .... 0.835 sec ( 69.9%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.1 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 24 +Number of internal coordinates .... 115 +Current Energy .... -388.641010926 Eh +Current gradient norm .... 0.048573272 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.953993766 +Lowest eigenvalues of augmented Hessian: + -0.007099490 0.013829383 0.015184499 0.017119384 0.022877925 +Length of the computed step .... 0.314285534 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... 0.012829 + iter: 5 x= -0.005974 g= 10.611101 f(x)= 0.055998 + iter: 10 x= -0.008978 g= 4.278130 f(x)= 0.000000 +The output lambda is .... -0.008978 (10 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0279751442 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0736530163 RMS(Int)= 0.8265371658 + Iter 5: RMS(Cart)= 0.0000000198 RMS(Int)= 0.0000000154 +done +Storing new coordinates .... done +The predicted energy change is .... -0.003865223 +Previously predicted energy change .... -0.016968501 +Actually observed energy change .... -0.018646706 +Ratio of predicted to observed change .... 1.098901176 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0186467059 0.0000050000 NO + RMS gradient 0.0032837759 0.0001000000 NO + MAX gradient 0.0143818554 0.0003000000 NO + RMS step 0.0279751442 0.0020000000 NO + MAX step 0.0930694783 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0175 Max(Angles) 2.93 + Max(Dihed) 5.33 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.4988 -0.007945 0.0142 1.5130 + 2. B(C 2,C 1) 1.4922 -0.005809 0.0091 1.5013 + 3. B(C 3,C 2) 1.3429 -0.014382 0.0135 1.3563 + 4. B(C 4,C 3) 1.4705 0.007458 -0.0121 1.4583 + 5. B(C 5,C 4) 1.3464 -0.008393 0.0083 1.3548 + 6. B(C 6,C 1) 1.5662 -0.001748 0.0033 1.5695 + 7. B(C 7,C 6) 1.5390 0.000806 -0.0018 1.5372 + 8. B(C 8,C 7) 1.5300 -0.011386 0.0175 1.5475 + 9. B(C 9,C 8) 1.5013 -0.003522 0.0050 1.5063 + 10. B(C 9,C 0) 1.3506 -0.001043 0.0018 1.3524 + 11. B(H 10,C 0) 1.0983 -0.002031 0.0039 1.1022 + 12. B(H 11,C 1) 1.1165 -0.000395 0.0009 1.1173 + 13. B(H 12,C 2) 1.1063 -0.000384 0.0007 1.1070 + 14. B(H 13,C 3) 1.0972 -0.004202 0.0077 1.1050 + 15. B(H 14,C 4) 1.1009 -0.002552 0.0049 1.1058 + 16. B(H 15,C 5) 1.0960 -0.002565 0.0047 1.1008 + 17. B(H 16,C 5) 1.0983 -0.002225 0.0042 1.1026 + 18. B(H 17,C 6) 1.1043 -0.002649 0.0051 1.1095 + 19. B(H 18,C 6) 1.1072 -0.000756 0.0016 1.1088 + 20. B(H 19,C 7) 1.1109 0.000831 -0.0018 1.1091 + 21. B(H 20,C 7) 1.1113 -0.000207 0.0004 1.1117 + 22. B(H 21,C 8) 1.1179 0.002177 -0.0049 1.1131 + 23. B(H 22,C 8) 1.1173 0.001553 -0.0034 1.1139 + 24. B(H 23,C 9) 1.1013 -0.001213 0.0024 1.1036 + 25. A(C 1,C 0,H 10) 124.46 0.008548 -2.29 122.17 + 26. A(C 1,C 0,C 9) 119.25 -0.002739 1.35 120.60 + 27. A(C 9,C 0,H 10) 116.29 -0.005808 0.94 117.22 + 28. A(C 0,C 1,H 11) 106.93 -0.001405 0.30 107.23 + 29. A(C 0,C 1,C 2) 116.60 -0.000121 -0.14 116.46 + 30. A(C 2,C 1,C 6) 109.22 -0.004907 1.52 110.73 + 31. A(C 6,C 1,H 11) 105.51 0.000119 -0.14 105.37 + 32. A(C 2,C 1,H 11) 111.82 0.005327 -2.50 109.31 + 33. A(C 0,C 1,C 6) 106.07 0.000849 1.24 107.31 + 34. A(C 3,C 2,H 12) 116.43 -0.001914 0.43 116.87 + 35. A(C 1,C 2,H 12) 115.85 0.002992 -0.66 115.19 + 36. A(C 1,C 2,C 3) 127.72 -0.001073 0.22 127.94 + 37. A(C 2,C 3,C 4) 123.34 -0.001533 0.29 123.64 + 38. A(C 4,C 3,H 13) 116.00 0.000739 -0.15 115.85 + 39. A(C 2,C 3,H 13) 120.66 0.000794 -0.15 120.51 + 40. A(C 5,C 4,H 14) 120.63 0.003073 -0.59 120.04 + 41. A(C 3,C 4,H 14) 116.35 0.001868 -0.37 115.99 + 42. A(C 3,C 4,C 5) 123.01 -0.004941 0.96 123.98 + 43. A(H 15,C 5,H 16) 120.50 0.005944 -1.43 119.07 + 44. A(C 4,C 5,H 16) 119.31 -0.003060 0.74 120.05 + 45. A(C 4,C 5,H 15) 120.19 -0.002884 0.70 120.88 + 46. A(C 1,C 6,C 7) 107.45 -0.003758 1.99 109.44 + 47. A(C 7,C 6,H 18) 111.25 -0.002305 0.08 111.32 + 48. A(C 1,C 6,H 18) 106.64 0.000511 0.33 106.97 + 49. A(C 7,C 6,H 17) 111.48 0.001396 -0.64 110.84 + 50. A(C 1,C 6,H 17) 107.13 -0.003130 1.79 108.92 + 51. A(H 17,C 6,H 18) 112.55 0.006672 -2.93 109.62 + 52. A(C 6,C 7,H 19) 110.46 -0.000277 -0.30 110.16 + 53. A(C 8,C 7,H 20) 110.93 0.002525 -0.47 110.45 + 54. A(C 6,C 7,H 20) 105.48 -0.003218 1.34 106.82 + 55. A(C 8,C 7,H 19) 111.47 0.001134 -0.73 110.74 + 56. A(C 6,C 7,C 8) 112.26 -0.000133 0.50 112.75 + 57. A(H 19,C 7,H 20) 105.90 -0.000234 -0.25 105.65 + 58. A(H 21,C 8,H 22) 102.50 -0.002197 0.54 103.04 + 59. A(C 7,C 8,C 9) 115.22 0.001536 -0.13 115.09 + 60. A(C 9,C 8,H 22) 110.23 0.002718 -0.89 109.35 + 61. A(C 7,C 8,H 22) 109.84 -0.000563 -0.21 109.62 + 62. A(C 9,C 8,H 21) 108.40 0.000652 0.04 108.44 + 63. A(C 7,C 8,H 21) 109.89 -0.002605 0.76 110.65 + 64. A(C 0,C 9,C 8) 123.41 -0.000387 0.52 123.93 + 65. A(C 8,C 9,H 23) 116.32 -0.001059 0.01 116.32 + 66. A(C 0,C 9,H 23) 120.27 0.001455 -0.53 119.74 + 67. D(C 6,C 1,C 0,H 10) 138.27 -0.003804 3.72 142.00 + 68. D(C 6,C 1,C 0,C 9) -41.06 -0.003875 4.36 -36.70 + 69. D(C 2,C 1,C 0,H 10) 16.45 0.001970 0.99 17.44 + 70. D(H 11,C 1,C 0,C 9) 71.18 -0.003973 4.89 76.07 + 71. D(C 2,C 1,C 0,C 9) -162.88 0.001899 1.63 -161.26 + 72. D(C 3,C 2,C 1,C 6) -120.54 0.000480 0.10 -120.44 + 73. D(C 3,C 2,C 1,C 0) -0.39 -0.002322 2.71 2.33 + 74. D(H 12,C 2,C 1,C 6) 58.74 0.001043 -0.40 58.34 + 75. D(C 3,C 2,C 1,H 11) 123.06 0.000245 0.73 123.79 + 76. D(H 12,C 2,C 1,C 0) 178.89 -0.001759 2.22 181.11 + 77. D(H 13,C 3,C 2,H 12) -179.83 -0.000231 0.23 -179.60 + 78. D(H 13,C 3,C 2,C 1) -0.56 0.000365 -0.26 -0.82 + 79. D(C 4,C 3,C 2,H 12) -0.07 -0.000138 0.17 0.10 + 80. D(C 4,C 3,C 2,C 1) 179.20 0.000458 -0.33 178.88 + 81. D(C 5,C 4,C 3,C 2) 180.00 -0.000019 0.03 180.03 + 82. D(H 14,C 4,C 3,H 13) 179.90 0.000059 -0.08 179.82 + 83. D(H 14,C 4,C 3,C 2) 0.13 -0.000031 -0.02 0.11 + 84. D(C 5,C 4,C 3,H 13) -0.23 0.000070 -0.03 -0.26 + 85. D(H 16,C 5,C 4,H 14) 179.98 -0.000008 0.03 180.01 + 86. D(H 16,C 5,C 4,C 3) 0.12 -0.000018 -0.02 0.09 + 87. D(H 15,C 5,C 4,H 14) 0.04 0.000000 -0.01 0.03 + 88. D(H 15,C 5,C 4,C 3) -179.83 -0.000009 -0.06 -179.88 + 89. D(H 17,C 6,C 1,H 11) 73.99 0.003007 -4.27 69.72 + 90. D(H 17,C 6,C 1,C 2) -46.35 -0.000779 -2.05 -48.40 + 91. D(H 17,C 6,C 1,C 0) -172.78 0.001840 -3.46 -176.24 + 92. D(C 7,C 6,C 1,H 11) -45.91 0.005069 -5.33 -51.25 + 93. D(C 7,C 6,C 1,C 2) -166.26 0.001282 -3.12 -169.37 + 94. D(C 7,C 6,C 1,C 0) 67.32 0.003901 -4.52 62.80 + 95. D(C 8,C 7,C 6,H 18) 62.05 -0.003158 2.27 64.31 + 96. D(C 8,C 7,C 6,H 17) -171.43 0.004973 -2.24 -173.66 + 97. D(C 8,C 7,C 6,C 1) -54.33 -0.000303 0.71 -53.62 + 98. D(H 19,C 7,C 6,H 18) -63.04 -0.004335 3.08 -59.96 + 99. D(H 19,C 7,C 6,H 17) 63.49 0.003796 -1.42 62.07 + 100. D(H 19,C 7,C 6,C 1) -179.42 -0.001480 1.52 -177.89 + 101. D(H 21,C 8,C 7,H 20) 133.68 0.001429 0.10 133.78 + 102. D(H 21,C 8,C 7,H 19) 15.94 -0.000632 1.20 17.14 + 103. D(H 21,C 8,C 7,C 6) -108.59 -0.001035 1.78 -106.81 + 104. D(C 9,C 8,C 7,H 20) -103.54 0.001354 0.66 -102.88 + 105. D(C 9,C 8,C 7,H 19) 138.72 -0.000707 1.76 140.48 + 106. D(C 9,C 8,C 7,C 6) 14.19 -0.001110 2.34 16.53 + 107. D(H 23,C 9,C 8,H 21) -40.61 0.000216 -2.05 -42.66 + 108. D(H 23,C 9,C 8,C 7) -164.18 0.002036 -2.99 -167.16 + 109. D(C 0,C 9,C 8,H 22) -109.91 0.000103 -1.89 -111.80 + 110. D(C 0,C 9,C 8,H 21) 138.64 0.000984 -2.10 136.55 + 111. D(C 0,C 9,C 8,C 7) 15.08 0.002803 -3.03 12.04 + 112. D(H 23,C 9,C 0,H 10) -0.13 0.000451 -0.09 -0.22 + 113. D(H 23,C 9,C 0,C 1) 179.26 0.000609 -0.67 178.59 + 114. D(C 8,C 9,C 0,H 10) -179.36 -0.000327 -0.05 -179.40 + 115. D(C 8,C 9,C 0,C 1) 0.03 -0.000169 -0.62 -0.59 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.385 %) +Internal coordinates : 0.000 s ( 0.641 %) +B/P matrices and projection : 0.001 s (30.300 %) +Hessian update/contruction : 0.000 s ( 6.998 %) +Making the step : 0.002 s (47.629 %) +Converting the step to Cartesian: 0.000 s ( 2.948 %) +Storing new data : 0.000 s ( 0.641 %) +Checking convergence : 0.000 s ( 0.795 %) +Final printing : 0.000 s ( 9.664 %) +Total time : 0.004 s + +Time for energy+gradient : 6.125 s +Time for complete geometry iter : 6.740 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.641636 -0.645002 1.098668 + C 0.307301 -0.602686 -0.376407 + C -1.126775 -0.331000 -0.727695 + C -2.158035 -0.076294 0.115683 + C -3.518359 0.199401 -0.331787 + C -4.553209 0.455144 0.504327 + C 1.253854 0.462137 -1.033980 + C 2.714134 0.006577 -0.879337 + C 3.089783 -0.310916 0.588075 + C 1.919910 -0.503385 1.517105 + H -0.132564 -0.768832 1.873349 + H 0.614996 -1.583613 -0.814092 + H -1.352930 -0.322525 -1.811327 + H -1.998494 -0.063270 1.208984 + H -3.679840 0.189966 -1.425667 + H -5.561523 0.655120 0.110663 + H -4.392347 0.464716 1.595056 + H 0.988281 0.568646 -2.105928 + H 1.073856 1.422167 -0.509210 + H 3.398730 0.768318 -1.305119 + H 2.838643 -0.896331 -1.515829 + H 3.745842 0.484813 1.006811 + H 3.739513 -1.215059 0.620678 + H 2.147596 -0.512185 2.596975 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 1.212516 -1.218877 2.076181 + 1 C 6.0000 0 12.011 0.580715 -1.138912 -0.711306 + 2 C 6.0000 0 12.011 -2.129296 -0.625500 -1.375144 + 3 C 6.0000 0 12.011 -4.078096 -0.144175 0.218610 + 4 C 6.0000 0 12.011 -6.648736 0.376814 -0.626986 + 5 C 6.0000 0 12.011 -8.604317 0.860098 0.953039 + 6 C 6.0000 0 12.011 2.369440 0.873313 -1.953938 + 7 C 6.0000 0 12.011 5.128969 0.012429 -1.661706 + 8 C 6.0000 0 12.011 5.838843 -0.587547 1.111300 + 9 C 6.0000 0 12.011 3.628105 -0.951259 2.866913 + 10 H 1.0000 0 1.008 -0.250509 -1.452883 3.540116 + 11 H 1.0000 0 1.008 1.162173 -2.992595 -1.538410 + 12 H 1.0000 0 1.008 -2.556667 -0.609483 -3.422912 + 13 H 1.0000 0 1.008 -3.776606 -0.119563 2.284649 + 14 H 1.0000 0 1.008 -6.953889 0.358983 -2.694121 + 15 H 1.0000 0 1.008 -10.509756 1.237998 0.209123 + 16 H 1.0000 0 1.008 -8.300333 0.878186 3.014219 + 17 H 1.0000 0 1.008 1.867580 1.074584 -3.979627 + 18 H 1.0000 0 1.008 2.029293 2.687506 -0.962267 + 19 H 1.0000 0 1.008 6.422669 1.451911 -2.466317 + 20 H 1.0000 0 1.008 5.364257 -1.693820 -2.864501 + 21 H 1.0000 0 1.008 7.078616 0.916165 1.902597 + 22 H 1.0000 0 1.008 7.066656 -2.296128 1.172912 + 23 H 1.0000 0 1.008 4.058368 -0.967889 4.907571 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.513081560602 0.00000000 0.00000000 + C 2 1 0 1.501263114832 116.37552037 0.00000000 + C 3 2 1 1.356340484538 127.93618323 2.25079978 + C 4 3 2 1.458327570828 123.63758812 178.88379017 + C 5 4 3 1.354770398714 123.97570442 180.02713671 + C 2 1 3 1.569144125736 107.11107382 124.58876637 + C 7 2 1 1.537487138560 109.25151532 62.74405407 + C 8 7 2 1.547646815672 112.74846236 306.47976484 + C 1 2 3 1.352453806161 120.49976265 198.78334165 + H 1 2 3 1.102202390729 122.21710253 17.46415735 + H 2 1 3 1.117345641882 107.24618813 237.32053024 + H 3 2 1 1.107011932504 115.18792236 181.05865802 + H 4 3 2 1.104957132203 120.50922933 359.18575835 + H 5 4 3 1.105775483731 115.98549021 0.10939688 + H 6 5 4 1.100754275423 120.88301023 180.11578704 + H 6 5 4 1.102568968202 120.04827432 0.09304353 + H 7 2 1 1.109480139730 109.00434224 183.78934219 + H 7 2 1 1.108800967662 106.93534001 302.18567398 + H 8 7 2 1.109149447697 110.12845398 182.16578441 + H 8 7 2 1.111695788409 106.82451202 67.96082018 + H 9 8 7 1.113076763952 110.67703622 253.20625742 + H 9 8 7 1.113860892643 109.62469439 140.22520498 + H 10 1 2 1.103647029205 119.79368902 178.55506353 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.859309767823 0.00000000 0.00000000 + C 2 1 0 2.836976141990 116.37552037 0.00000000 + C 3 2 1 2.563112060127 127.93618323 2.25079978 + C 4 3 2 2.755839722412 123.63758812 178.88379017 + C 5 4 3 2.560145027912 123.97570442 180.02713671 + C 2 1 3 2.965252662293 107.11107382 124.58876637 + C 7 2 1 2.905429626304 109.25151532 62.74405407 + C 8 7 2 2.924628633656 112.74846236 306.47976484 + C 1 2 3 2.555767302424 120.49976265 198.78334165 + H 1 2 3 2.082860662632 122.21710253 17.46415735 + H 2 1 3 2.111477260088 107.24618813 237.32053024 + H 3 2 1 2.091949379416 115.18792236 181.05865802 + H 4 3 2 2.088066369586 120.50922933 359.18575835 + H 5 4 3 2.089612829856 115.98549021 0.10939688 + H 6 5 4 2.080124121292 120.88301023 180.11578704 + H 6 5 4 2.083553393661 120.04827432 0.09304353 + H 7 2 1 2.096613615114 109.00434224 183.78934219 + H 7 2 1 2.095330165908 106.93534001 302.18567398 + H 8 7 2 2.095988697736 110.12845398 182.16578441 + H 8 7 2 2.100800584326 106.82451202 67.96082018 + H 9 8 7 2.103410249900 110.67703622 253.20625742 + H 9 8 7 2.104892038380 109.62469439 140.22520498 + H 10 1 2 2.085590633714 119.79368902 178.55506353 + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 24 +Number of basis functions ... 210 +Number of shells ... 102 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 644 + # of shells in Aux-J ... 220 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 5253 +Shell pairs after pre-screening ... 4581 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 11441 + la=0 lb=0: 1529 shell pairs + la=1 lb=0: 1724 shell pairs + la=1 lb=1: 509 shell pairs + la=2 lb=0: 496 shell pairs + la=2 lb=1: 279 shell pairs + la=2 lb=2: 44 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.47 + MB left = 4086.53 + MB needed = 0.68 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 483.289786117022 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.778e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.006 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 104760 +Total number of batches ... 1650 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4365 +Grids setup in 0.5 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.7 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 27.4 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.5 sec +Maximum memory used throughout the entire GUESS-calculation: 12.4 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -388.6186534160630117 0.00e+00 9.58e-04 7.35e-03 1.74e-02 0.700 0.2 + 2 -388.6198436485263983 -1.19e-03 8.51e-04 6.25e-03 1.35e-02 0.700 0.2 + ***Turning on AO-DIIS*** + 3 -388.6207545906845553 -9.11e-04 6.48e-04 4.33e-03 9.80e-03 0.700 0.2 + 4 -388.6213992418367980 -6.45e-04 1.58e-03 1.08e-02 6.97e-03 0.000 0.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -388.6229118319034797 -1.51e-03 5.79e-05 3.98e-04 1.99e-04 0.2 + *** Restarting incremental Fock matrix formation *** + 6 -388.6229129656484247 -1.13e-06 5.30e-05 3.48e-04 1.21e-04 0.2 + 7 -388.6229130185180338 -5.29e-08 3.02e-05 2.46e-04 1.05e-04 0.1 + 8 -388.6229132281232523 -2.10e-07 2.86e-05 3.03e-04 9.26e-05 0.1 + 9 -388.6229131581278580 7.00e-08 1.83e-05 1.56e-04 7.90e-05 0.2 + 10 -388.6229133333941945 -1.75e-07 8.52e-06 8.98e-05 1.55e-05 0.2 + 11 -388.6229133246068841 8.79e-09 4.94e-06 7.38e-05 2.75e-05 0.2 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -388.62291333786607 Eh -10574.96709 eV + +Components: +Nuclear Repulsion : 483.28978611702166 Eh 13150.98366 eV +Electronic Energy : -871.91269945488773 Eh -23725.95076 eV +One Electron Energy: -1480.77442039015386 Eh -40293.92048 eV +Two Electron Energy: 608.86172093526613 Eh 16567.96973 eV + +Virial components: +Potential Energy : -772.48878356017781 Eh -21020.48846 eV +Kinetic Energy : 383.86587022231180 Eh 10445.52137 eV +Virial Ratio : 2.01239246175441 + +DFT components: +N(Alpha) : 36.999993709129 electrons +N(Beta) : 36.999993709129 electrons +N(Total) : 73.999987418257 electrons +E(X) : -56.310237316890 Eh +E(C) : -2.426192709273 Eh +E(XC) : -58.736430026163 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -8.7873e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 7.3822e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 4.9435e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.9935e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.7450e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 4.3165e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 2 sec +Finished LeanSCF after 2.5 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 13.2 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.022969065 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.645882402904 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) +XC gradient ... done ( 0.8 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000004950 -0.000149836 0.000354002 + 2 C : -0.000038315 -0.000122338 -0.000121137 + 3 C : -0.000221121 -0.000087255 -0.000237737 + 4 C : -0.000346831 -0.000002847 0.000026792 + 5 C : -0.000310952 0.000049645 -0.000057031 + 6 C : -0.000316759 0.000071521 0.000102330 + 7 C : 0.000119850 0.000199366 -0.000312603 + 8 C : 0.000352179 0.000058409 -0.000236631 + 9 C : 0.000401849 -0.000014492 0.000124975 + 10 C : 0.000233201 -0.000082155 0.000435437 + 11 H : -0.000003078 -0.000049253 0.000140581 + 12 H : -0.000028668 -0.000076242 -0.000047179 + 13 H : -0.000059431 -0.000020391 -0.000088323 + 14 H : -0.000093087 0.000009054 0.000034987 + 15 H : -0.000072050 0.000012492 -0.000018603 + 16 H : -0.000058135 0.000013737 0.000009171 + 17 H : -0.000074042 0.000017591 0.000025958 + 18 H : 0.000030080 0.000060776 -0.000127086 + 19 H : 0.000038822 0.000102124 -0.000060557 + 20 H : 0.000092419 0.000047451 -0.000069220 + 21 H : 0.000102429 -0.000010472 -0.000088057 + 22 H : 0.000106457 0.000021741 0.000047148 + 23 H : 0.000114491 -0.000035594 0.000033930 + 24 H : 0.000035645 -0.000013031 0.000128853 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Norm of the Dispersion gradient ... 0.0012574076 +RMS gradient ... 0.0001481869 +MAX gradient ... 0.0004354366 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.007765317 0.000517446 -0.004236509 + 2 C : -0.003507473 -0.009150732 -0.002896646 + 3 C : 0.001865264 0.001798197 -0.000795436 + 4 C : 0.001613438 -0.001134875 0.000907368 + 5 C : -0.002453503 0.000664050 -0.002649030 + 6 C : -0.002546209 0.000720044 0.004260363 + 7 C : 0.001053907 0.010860362 -0.003784912 + 8 C : 0.005535050 0.000066010 0.002998325 + 9 C : -0.003547816 -0.002085248 -0.001174990 + 10 C : 0.001781990 -0.000101262 0.002962711 + 11 H : 0.002690592 0.001644276 0.003657370 + 12 H : 0.004029484 0.000794682 0.002597692 + 13 H : -0.001117736 0.000466147 0.000021711 + 14 H : -0.000730642 0.000029915 0.000733054 + 15 H : 0.000956721 -0.000225396 -0.000418443 + 16 H : 0.000241926 -0.000200726 -0.002300779 + 17 H : 0.002367521 -0.000491666 -0.000063147 + 18 H : -0.001288251 -0.002688035 0.000031775 + 19 H : 0.000408568 -0.002229522 0.002754742 + 20 H : -0.000616983 -0.000266732 -0.001017872 + 21 H : -0.001306677 0.000624736 -0.001378462 + 22 H : 0.001100217 -0.001325062 -0.000063009 + 23 H : 0.000607460 0.000712973 -0.000197256 + 24 H : 0.000628469 0.001000418 0.000051378 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0002123278 -0.0002462914 -0.0000752791 + +Norm of the Cartesian gradient ... 0.0230471553 +RMS gradient ... 0.0027161333 +MAX gradient ... 0.0108603618 + +------- +TIMINGS +------- + +Total SCF gradient time .... 1.125 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.052 sec ( 4.6%) +RI-J Coulomb gradient .... 0.241 sec ( 21.4%) +XC gradient .... 0.792 sec ( 70.4%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.1 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 24 +Number of internal coordinates .... 115 +Current Energy .... -388.645882403 Eh +Current gradient norm .... 0.023047155 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.450 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.937477895 +Lowest eigenvalues of augmented Hessian: + -0.003433325 0.013829449 0.014703819 0.016981336 0.020672649 +Length of the computed step .... 0.371256562 +The final length of the internal step .... 0.371256562 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0346198529 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0910884413 RMS(Int)= 1.0106466929 + Iter 5: RMS(Cart)= 0.0000001235 RMS(Int)= 0.0000000827 +done +Storing new coordinates .... done +The predicted energy change is .... -0.001953273 +Previously predicted energy change .... -0.003865223 +Actually observed energy change .... -0.004871476 +Ratio of predicted to observed change .... 1.260335288 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0048714764 0.0000050000 NO + RMS gradient 0.0013947934 0.0001000000 NO + MAX gradient 0.0054736050 0.0003000000 NO + RMS step 0.0346198529 0.0020000000 NO + MAX step 0.1063773656 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0092 Max(Angles) 2.59 + Max(Dihed) 6.09 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.5131 0.000961 0.0048 1.5179 + 2. B(C 2,C 1) 1.5013 0.000173 0.0033 1.5045 + 3. B(C 3,C 2) 1.3563 0.000598 0.0046 1.3609 + 4. B(C 4,C 3) 1.4583 0.001781 -0.0068 1.4515 + 5. B(C 5,C 4) 1.3548 0.001130 0.0020 1.3567 + 6. B(C 6,C 1) 1.5691 0.004936 -0.0092 1.5599 + 7. B(C 7,C 6) 1.5375 0.001969 -0.0047 1.5328 + 8. B(C 8,C 7) 1.5476 -0.000762 0.0062 1.5538 + 9. B(C 9,C 8) 1.5062 0.000344 0.0003 1.5065 + 10. B(C 9,C 0) 1.3525 0.002943 -0.0019 1.3506 + 11. B(H 10,C 0) 1.1022 0.000496 0.0004 1.1027 + 12. B(H 11,C 1) 1.1173 -0.000605 0.0018 1.1192 + 13. B(H 12,C 2) 1.1070 0.000209 -0.0001 1.1069 + 14. B(H 13,C 3) 1.1050 0.000622 0.0017 1.1067 + 15. B(H 14,C 4) 1.1058 0.000274 0.0013 1.1071 + 16. B(H 15,C 5) 1.1008 0.000564 0.0009 1.1016 + 17. B(H 16,C 5) 1.1026 0.000281 0.0011 1.1037 + 18. B(H 17,C 6) 1.1095 0.000022 0.0019 1.1114 + 19. B(H 18,C 6) 1.1088 -0.000696 0.0021 1.1109 + 20. B(H 19,C 7) 1.1091 -0.000174 -0.0001 1.1090 + 21. B(H 20,C 7) 1.1117 0.000138 -0.0002 1.1115 + 22. B(H 21,C 8) 1.1131 -0.000321 -0.0008 1.1123 + 23. B(H 22,C 8) 1.1139 -0.000232 -0.0006 1.1133 + 24. B(H 23,C 9) 1.1036 0.000172 0.0006 1.1043 + 25. A(C 1,C 0,H 10) 122.22 0.005474 -2.39 119.82 + 26. A(C 1,C 0,C 9) 120.50 -0.001451 1.36 121.86 + 27. A(C 9,C 0,H 10) 117.27 -0.004025 1.03 118.30 + 28. A(C 0,C 1,H 11) 107.25 -0.000890 0.48 107.73 + 29. A(C 0,C 1,C 2) 116.38 -0.000162 -0.29 116.09 + 30. A(C 2,C 1,C 6) 110.82 -0.001310 0.79 111.61 + 31. A(C 6,C 1,H 11) 105.40 -0.000490 0.15 105.54 + 32. A(C 2,C 1,H 11) 109.29 0.002700 -2.33 106.96 + 33. A(C 0,C 1,C 6) 107.11 0.000079 1.37 108.48 + 34. A(C 3,C 2,H 12) 116.87 -0.001190 0.42 117.29 + 35. A(C 1,C 2,H 12) 115.19 0.001247 -0.53 114.66 + 36. A(C 1,C 2,C 3) 127.94 -0.000054 0.11 128.04 + 37. A(C 2,C 3,C 4) 123.64 -0.000347 0.17 123.80 + 38. A(C 4,C 3,H 13) 115.85 -0.000677 0.12 115.97 + 39. A(C 2,C 3,H 13) 120.51 0.001024 -0.29 120.22 + 40. A(C 5,C 4,H 14) 120.04 0.002134 -0.68 119.36 + 41. A(C 3,C 4,H 14) 115.99 -0.000022 -0.09 115.90 + 42. A(C 3,C 4,C 5) 123.98 -0.002113 0.76 124.74 + 43. A(H 15,C 5,H 16) 119.07 0.003229 -1.33 117.74 + 44. A(C 4,C 5,H 16) 120.05 -0.001778 0.71 120.76 + 45. A(C 4,C 5,H 15) 120.88 -0.001451 0.62 121.50 + 46. A(C 1,C 6,C 7) 109.25 -0.001441 1.75 111.00 + 47. A(C 7,C 6,H 18) 111.29 -0.000827 -0.03 111.26 + 48. A(C 1,C 6,H 18) 106.94 -0.000265 0.52 107.45 + 49. A(C 7,C 6,H 17) 110.67 0.000270 -0.62 110.05 + 50. A(C 1,C 6,H 17) 109.00 -0.000958 1.26 110.26 + 51. A(H 17,C 6,H 18) 109.59 0.003169 -2.59 107.00 + 52. A(C 6,C 7,H 19) 110.13 -0.000061 -0.38 109.75 + 53. A(C 8,C 7,H 20) 110.43 0.002286 -0.61 109.82 + 54. A(C 6,C 7,H 20) 106.82 -0.002085 1.38 108.21 + 55. A(C 8,C 7,H 19) 110.80 0.000817 -0.83 109.97 + 56. A(C 6,C 7,C 8) 112.75 -0.000269 0.47 113.22 + 57. A(H 19,C 7,H 20) 105.60 -0.000803 0.04 105.64 + 58. A(H 21,C 8,H 22) 103.03 -0.001265 0.58 103.61 + 59. A(C 7,C 8,C 9) 114.99 0.001507 -0.33 114.66 + 60. A(C 9,C 8,H 22) 109.35 0.001052 -0.68 108.66 + 61. A(C 7,C 8,H 22) 109.62 -0.000181 -0.22 109.40 + 62. A(C 9,C 8,H 21) 108.49 -0.000267 0.22 108.71 + 63. A(C 7,C 8,H 21) 110.68 -0.001132 0.53 111.21 + 64. A(C 0,C 9,C 8) 123.82 -0.000193 0.51 124.33 + 65. A(C 8,C 9,H 23) 116.38 -0.000680 0.02 116.39 + 66. A(C 0,C 9,H 23) 119.79 0.000875 -0.53 119.27 + 67. D(C 6,C 1,C 0,H 10) 142.05 -0.001935 5.43 147.48 + 68. D(C 6,C 1,C 0,C 9) -36.63 -0.001746 5.10 -31.53 + 69. D(C 2,C 1,C 0,H 10) 17.46 -0.000147 3.52 20.99 + 70. D(H 11,C 1,C 0,C 9) 76.10 -0.002683 6.09 82.20 + 71. D(C 2,C 1,C 0,C 9) -161.22 0.000042 3.19 -158.03 + 72. D(C 3,C 2,C 1,C 6) -120.42 -0.000018 1.05 -119.37 + 73. D(C 3,C 2,C 1,C 0) 2.25 -0.001127 3.32 5.57 + 74. D(H 12,C 2,C 1,C 6) 58.38 0.000117 0.77 59.15 + 75. D(C 3,C 2,C 1,H 11) 123.86 -0.000270 1.79 125.65 + 76. D(H 12,C 2,C 1,C 0) -178.94 -0.000992 3.03 -175.91 + 77. D(H 13,C 3,C 2,H 12) -179.60 -0.000219 0.37 -179.23 + 78. D(H 13,C 3,C 2,C 1) -0.81 -0.000057 0.08 -0.74 + 79. D(C 4,C 3,C 2,H 12) 0.09 -0.000225 0.39 0.48 + 80. D(C 4,C 3,C 2,C 1) 178.88 -0.000063 0.09 178.98 + 81. D(C 5,C 4,C 3,C 2) -179.97 -0.000022 0.08 -179.90 + 82. D(H 14,C 4,C 3,H 13) 179.82 0.000019 -0.04 179.78 + 83. D(H 14,C 4,C 3,C 2) 0.11 0.000020 -0.05 0.06 + 84. D(C 5,C 4,C 3,H 13) -0.26 -0.000023 0.09 -0.17 + 85. D(H 16,C 5,C 4,H 14) -179.99 -0.000004 0.03 -179.96 + 86. D(H 16,C 5,C 4,C 3) 0.09 0.000041 -0.10 -0.01 + 87. D(H 15,C 5,C 4,H 14) 0.03 0.000027 -0.03 -0.00 + 88. D(H 15,C 5,C 4,C 3) -179.88 0.000072 -0.17 -180.05 + 89. D(H 17,C 6,C 1,H 11) 69.80 0.001847 -5.05 64.76 + 90. D(H 17,C 6,C 1,C 2) -48.31 -0.000401 -2.77 -51.08 + 91. D(H 17,C 6,C 1,C 0) -176.21 0.000646 -3.85 -180.06 + 92. D(C 7,C 6,C 1,H 11) -51.24 0.002988 -6.00 -57.24 + 93. D(C 7,C 6,C 1,C 2) -169.35 0.000740 -3.73 -173.08 + 94. D(C 7,C 6,C 1,C 0) 62.74 0.001787 -4.80 57.94 + 95. D(C 8,C 7,C 6,H 18) 64.34 -0.001460 1.50 65.84 + 96. D(C 8,C 7,C 6,H 17) -173.55 0.002200 -2.39 -175.93 + 97. D(C 8,C 7,C 6,C 1) -53.52 0.000264 -0.15 -53.67 + 98. D(H 19,C 7,C 6,H 18) -59.98 -0.002285 2.53 -57.45 + 99. D(H 19,C 7,C 6,H 17) 62.14 0.001375 -1.36 60.78 + 100. D(H 19,C 7,C 6,C 1) -177.83 -0.000560 0.88 -176.96 + 101. D(H 21,C 8,C 7,H 20) 133.79 0.000377 1.71 135.50 + 102. D(H 21,C 8,C 7,H 19) 17.15 -0.000529 2.57 19.72 + 103. D(H 21,C 8,C 7,C 6) -106.79 -0.000872 3.35 -103.44 + 104. D(C 9,C 8,C 7,H 20) -102.85 0.000250 2.19 -100.65 + 105. D(C 9,C 8,C 7,H 19) 140.51 -0.000656 3.05 143.56 + 106. D(C 9,C 8,C 7,C 6) 16.57 -0.000998 3.83 20.40 + 107. D(H 23,C 9,C 8,H 21) -42.65 0.000924 -4.24 -46.90 + 108. D(H 23,C 9,C 8,C 7) -167.17 0.001537 -4.89 -172.06 + 109. D(C 0,C 9,C 8,H 22) -111.79 0.000023 -3.05 -114.84 + 110. D(C 0,C 9,C 8,H 21) 136.53 0.001116 -3.51 133.02 + 111. D(C 0,C 9,C 8,C 7) 12.02 0.001728 -4.16 7.86 + 112. D(H 23,C 9,C 0,H 10) -0.19 0.000388 -0.30 -0.49 + 113. D(H 23,C 9,C 0,C 1) 178.56 0.000329 -0.05 178.51 + 114. D(C 8,C 9,C 0,H 10) -179.35 0.000202 -1.06 -180.41 + 115. D(C 8,C 9,C 0,C 1) -0.61 0.000143 -0.81 -1.42 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.641 %) +Internal coordinates : 0.000 s ( 0.769 %) +B/P matrices and projection : 0.001 s (39.186 %) +Hessian update/contruction : 0.000 s ( 9.292 %) +Making the step : 0.001 s (31.432 %) +Converting the step to Cartesian: 0.000 s ( 3.813 %) +Storing new data : 0.000 s ( 0.801 %) +Checking convergence : 0.000 s ( 1.089 %) +Final printing : 0.000 s (12.977 %) +Total time : 0.003 s + +Time for energy+gradient : 6.484 s +Time for complete geometry iter : 7.015 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 4 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.646998 -0.721562 1.063766 + C 0.304890 -0.626425 -0.411956 + C -1.136095 -0.344695 -0.740290 + C -2.152820 -0.064004 0.119668 + C -3.513269 0.215590 -0.302078 + C -4.540212 0.499424 0.537915 + C 1.261054 0.415941 -1.068585 + C 2.726242 0.013460 -0.865095 + C 3.087921 -0.243784 0.624216 + C 1.906385 -0.532193 1.513463 + H -0.146277 -0.933460 1.799738 + H 0.560882 -1.607743 -0.885255 + H -1.372711 -0.349214 -1.821619 + H -1.967662 -0.034075 1.210364 + H -3.696249 0.189032 -1.393637 + H -5.554041 0.704609 0.158908 + H -4.383607 0.532611 1.629918 + H 1.041183 0.513028 -2.153690 + H 1.046718 1.402427 -0.604824 + H 3.391090 0.793599 -1.288555 + H 2.921781 -0.902412 -1.463751 + H 3.659774 0.608331 1.053337 + H 3.800277 -1.096806 0.690158 + H 2.107749 -0.585770 2.597884 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 1.222649 -1.363555 2.010226 + 1 C 6.0000 0 12.011 0.576159 -1.183771 -0.778485 + 2 C 6.0000 0 12.011 -2.146908 -0.651380 -1.398945 + 3 C 6.0000 0 12.011 -4.068241 -0.120951 0.226140 + 4 C 6.0000 0 12.011 -6.639117 0.407406 -0.570845 + 5 C 6.0000 0 12.011 -8.579758 0.943774 1.016511 + 6 C 6.0000 0 12.011 2.383046 0.786015 -2.019332 + 7 C 6.0000 0 12.011 5.151851 0.025435 -1.634793 + 8 C 6.0000 0 12.011 5.835325 -0.460685 1.179598 + 9 C 6.0000 0 12.011 3.602545 -1.005698 2.860031 + 10 H 1.0000 0 1.008 -0.276424 -1.763983 3.401011 + 11 H 1.0000 0 1.008 1.059913 -3.038194 -1.672890 + 12 H 1.0000 0 1.008 -2.594048 -0.659920 -3.442361 + 13 H 1.0000 0 1.008 -3.718343 -0.064392 2.287256 + 14 H 1.0000 0 1.008 -6.984898 0.357219 -2.633593 + 15 H 1.0000 0 1.008 -10.495617 1.331518 0.300292 + 16 H 1.0000 0 1.008 -8.283817 1.006489 3.080098 + 17 H 1.0000 0 1.008 1.967550 0.969482 -4.069885 + 18 H 1.0000 0 1.008 1.978010 2.650202 -1.142951 + 19 H 1.0000 0 1.008 6.408232 1.499685 -2.435017 + 20 H 1.0000 0 1.008 5.521365 -1.705312 -2.766088 + 21 H 1.0000 0 1.008 6.915970 1.149578 1.990518 + 22 H 1.0000 0 1.008 7.181482 -2.072662 1.304210 + 23 H 1.0000 0 1.008 3.983067 -1.106944 4.909289 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.517842331044 0.00000000 0.00000000 + C 2 1 0 1.504530195916 116.08999610 0.00000000 + C 3 2 1 1.360899237830 128.04392018 5.46692693 + C 4 3 2 1.451504530002 123.80416170 178.98059527 + C 5 4 3 1.356746604953 124.73900190 180.10353712 + C 2 1 3 1.559466609870 108.24467321 126.54312836 + C 7 2 1 1.533028320877 110.77060663 57.89484289 + C 8 7 2 1.554038225904 113.14772028 306.45718591 + C 1 2 3 1.350608408117 121.67491510 202.02321026 + H 1 2 3 1.102651836868 119.92245240 20.98289722 + H 2 1 3 1.119164210410 107.73736567 240.21248690 + H 3 2 1 1.106923717056 114.65488111 184.00497239 + H 4 3 2 1.106704777492 120.22171455 359.26682999 + H 5 4 3 1.107107791815 115.89769429 0.05554728 + H 6 5 4 1.101633416196 121.50331600 179.94693943 + H 6 5 4 1.103674630450 120.76141896 0.00000000 + H 7 2 1 1.111406229763 110.37646851 179.94184367 + H 7 2 1 1.110931314739 107.42577181 296.22923791 + H 8 7 2 1.109035261073 109.73017151 183.12813345 + H 8 7 2 1.111505637876 108.23869410 68.38592191 + H 9 8 7 1.112321588369 111.25757145 256.57765136 + H 9 8 7 1.113303387642 109.42139948 142.70424046 + H 10 1 2 1.104257879163 119.35442979 178.49966595 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.868306320147 0.00000000 0.00000000 + C 2 1 0 2.843150030496 116.08999610 0.00000000 + C 3 2 1 2.571726855360 128.04392018 5.46692693 + C 4 3 2 2.742946043849 123.80416170 178.98059527 + C 5 4 3 2.563879516488 124.73900190 180.10353712 + C 2 1 3 2.946964807650 108.24467321 126.54312836 + C 7 2 1 2.897003682003 110.77060663 57.89484289 + C 8 7 2 2.936706648603 113.14772028 306.45718591 + C 1 2 3 2.552280005513 121.67491510 202.02321026 + H 1 2 3 2.083709992746 119.92245240 20.98289722 + H 2 1 3 2.114913856560 107.73736567 240.21248690 + H 3 2 1 2.091782676378 114.65488111 184.00497239 + H 4 3 2 2.091368940563 120.22171455 359.26682999 + H 5 4 3 2.092130527261 115.89769429 0.05554728 + H 6 5 4 2.081785456586 121.50331600 179.94693943 + H 6 5 4 2.085642792507 120.76141896 0.00000000 + H 7 2 1 2.100253397786 110.37646851 179.94184367 + H 7 2 1 2.099355938454 107.42577181 296.22923791 + H 8 7 2 2.095772916290 109.73017151 183.12813345 + H 8 7 2 2.100441251895 108.23869410 68.38592191 + H 9 8 7 2.101983174865 111.25757145 256.57765136 + H 9 8 7 2.103838506610 109.42139948 142.70424046 + H 10 1 2 2.086744972843 119.35442979 178.49966595 + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 24 +Number of basis functions ... 210 +Number of shells ... 102 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 644 + # of shells in Aux-J ... 220 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 5253 +Shell pairs after pre-screening ... 4577 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 11425 + la=0 lb=0: 1525 shell pairs + la=1 lb=0: 1723 shell pairs + la=1 lb=1: 510 shell pairs + la=2 lb=0: 495 shell pairs + la=2 lb=1: 280 shell pairs + la=2 lb=2: 44 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.47 + MB left = 4086.53 + MB needed = 0.68 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 482.559493834269 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.951e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.006 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 104781 +Total number of batches ... 1651 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4366 +Grids setup in 0.4 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.6 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 27.5 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 12.4 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -388.6182389848020193 0.00e+00 1.00e-03 7.20e-03 2.76e-02 0.700 0.2 + 2 -388.6202304771376248 -1.99e-03 9.21e-04 6.99e-03 2.14e-02 0.700 0.2 + ***Turning on AO-DIIS*** + 3 -388.6217743146289649 -1.54e-03 7.18e-04 5.54e-03 1.56e-02 0.700 0.2 + 4 -388.6228728665519156 -1.10e-03 1.77e-03 1.37e-02 1.11e-02 0.000 0.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -388.6254477958037796 -2.57e-03 6.91e-05 5.64e-04 3.16e-04 0.2 + *** Restarting incremental Fock matrix formation *** + 6 -388.6254497239391412 -1.93e-06 6.10e-05 5.45e-04 1.74e-04 0.2 + 7 -388.6254501718555048 -4.48e-07 3.02e-05 2.04e-04 4.68e-05 0.2 + 8 -388.6254500719669522 9.99e-08 2.22e-05 2.13e-04 1.02e-04 0.2 + 9 -388.6254502317411834 -1.60e-07 1.62e-05 1.28e-04 3.89e-05 0.2 + 10 -388.6254501890483652 4.27e-08 1.15e-05 9.55e-05 4.02e-05 0.2 + 11 -388.6254502563881488 -6.73e-08 5.50e-06 6.70e-05 1.03e-05 0.2 + 12 -388.6254502443995307 1.20e-08 3.88e-06 4.56e-05 2.04e-05 0.2 + 13 -388.6254502578615302 -1.35e-08 7.10e-07 6.38e-06 1.11e-06 0.2 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 13 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -388.62545026005171 Eh -10575.03613 eV + +Components: +Nuclear Repulsion : 482.55949383426946 Eh 13131.11140 eV +Electronic Energy : -871.18494409432117 Eh -23706.14753 eV +One Electron Energy: -1479.31702537987985 Eh -40254.26275 eV +Two Electron Energy: 608.13208128555868 Eh 16548.11522 eV + +Virial components: +Potential Energy : -772.46089729777918 Eh -21019.72964 eV +Kinetic Energy : 383.83544703772753 Eh 10444.69351 eV +Virial Ratio : 2.01247931440228 + +DFT components: +N(Alpha) : 36.999981242873 electrons +N(Beta) : 36.999981242873 electrons +N(Total) : 73.999962485746 electrons +E(X) : -56.304291622444 Eh +E(C) : -2.425377491526 Eh +E(XC) : -58.729669113970 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 1.3462e-08 Tolerance : 1.0000e-08 + Last MAX-Density change ... 6.3780e-06 Tolerance : 1.0000e-07 + Last RMS-Density change ... 7.0953e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 3.1569e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.1137e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 5.3410e-06 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 2 sec +Finished LeanSCF after 2.9 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 13.2 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.022893769 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.648344029288 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) +XC gradient ... done ( 0.8 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000005813 -0.000175110 0.000345780 + 2 C : -0.000043696 -0.000130054 -0.000130463 + 3 C : -0.000220399 -0.000089509 -0.000238228 + 4 C : -0.000345733 0.000005258 0.000029217 + 5 C : -0.000310946 0.000053887 -0.000052020 + 6 C : -0.000313811 0.000077062 0.000105146 + 7 C : 0.000122186 0.000191745 -0.000323531 + 8 C : 0.000356367 0.000066393 -0.000229652 + 9 C : 0.000401807 0.000006258 0.000136691 + 10 C : 0.000234410 -0.000087891 0.000440330 + 11 H : -0.000003409 -0.000059732 0.000134028 + 12 H : -0.000030849 -0.000079914 -0.000052878 + 13 H : -0.000059288 -0.000020644 -0.000088114 + 14 H : -0.000093305 0.000012845 0.000036161 + 15 H : -0.000071730 0.000013054 -0.000017138 + 16 H : -0.000057860 0.000014535 0.000009932 + 17 H : -0.000072679 0.000018933 0.000027187 + 18 H : 0.000031913 0.000056847 -0.000128746 + 19 H : 0.000038562 0.000103434 -0.000066214 + 20 H : 0.000091273 0.000048370 -0.000067175 + 21 H : 0.000103580 -0.000009930 -0.000084727 + 22 H : 0.000103490 0.000028044 0.000050513 + 23 H : 0.000111990 -0.000028544 0.000036346 + 24 H : 0.000033940 -0.000015337 0.000127555 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Norm of the Dispersion gradient ... 0.0012653266 +RMS gradient ... 0.0001491202 +MAX gradient ... 0.0004403295 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.002717702 -0.000750614 0.000646107 + 2 C : -0.002832672 -0.002672807 -0.002559697 + 3 C : 0.002894142 -0.001705698 -0.003272023 + 4 C : -0.005055551 0.000506143 0.000358085 + 5 C : 0.003502898 -0.000581618 -0.000203869 + 6 C : -0.002682651 0.000752107 0.002615135 + 7 C : 0.002507975 0.002966380 -0.000955637 + 8 C : 0.000656061 0.000671801 -0.002505563 + 9 C : 0.000496407 -0.000730889 0.001950399 + 10 C : 0.000977417 -0.000280306 0.002084732 + 11 H : 0.000688757 0.001367403 0.002090347 + 12 H : 0.001636423 0.000506370 0.000615273 + 13 H : -0.000245005 0.000341756 -0.000135854 + 14 H : -0.000669968 0.000049054 0.001690484 + 15 H : 0.000612358 -0.000171914 -0.000984709 + 16 H : -0.000787930 0.000091230 -0.000852817 + 17 H : 0.000817964 -0.000122992 0.000612154 + 18 H : 0.000192666 0.000376570 -0.000677058 + 19 H : -0.000625039 -0.000523659 0.000208244 + 20 H : -0.000555092 -0.000063308 -0.000300411 + 21 H : 0.000368025 0.000522431 -0.000886840 + 22 H : 0.000938942 -0.001641195 0.000225209 + 23 H : -0.000318230 0.000185863 -0.000139696 + 24 H : 0.000199804 0.000907892 0.000378004 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000125615 -0.0003699850 -0.0001105345 + +Norm of the Cartesian gradient ... 0.0127847986 +RMS gradient ... 0.0015067030 +MAX gradient ... 0.0050555505 + +------- +TIMINGS +------- + +Total SCF gradient time .... 1.091 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.067 sec ( 6.1%) +RI-J Coulomb gradient .... 0.232 sec ( 21.2%) +XC gradient .... 0.753 sec ( 69.0%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.1 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 24 +Number of internal coordinates .... 115 +Current Energy .... -388.648344029 Eh +Current gradient norm .... 0.012784799 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.450 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.919545009 +Lowest eigenvalues of augmented Hessian: + -0.002053196 0.009565082 0.013829620 0.016725488 0.019487525 +Length of the computed step .... 0.427368642 +The final length of the internal step .... 0.427368642 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0398523313 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.1082293628 RMS(Int)= 0.0398450477 + Iter 5: RMS(Cart)= 0.0000005400 RMS(Int)= 0.0000003464 +done +Storing new coordinates .... done +The predicted energy change is .... -0.001214100 +Previously predicted energy change .... -0.001953273 +Actually observed energy change .... -0.002461626 +Ratio of predicted to observed change .... 1.260257344 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0024616264 0.0000050000 NO + RMS gradient 0.0011228569 0.0001000000 NO + MAX gradient 0.0053482946 0.0003000000 NO + RMS step 0.0398523313 0.0020000000 NO + MAX step 0.1127469503 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0118 Max(Angles) 1.96 + Max(Dihed) 6.46 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.5178 0.003946 -0.0016 1.5162 + 2. B(C 2,C 1) 1.5045 0.001420 0.0006 1.5051 + 3. B(C 3,C 2) 1.3609 0.005348 -0.0012 1.3597 + 4. B(C 4,C 3) 1.4515 -0.001728 -0.0009 1.4506 + 5. B(C 5,C 4) 1.3567 0.003634 -0.0016 1.3551 + 6. B(C 6,C 1) 1.5595 0.004356 -0.0118 1.5477 + 7. B(C 7,C 6) 1.5330 0.000752 -0.0037 1.5294 + 8. B(C 8,C 7) 1.5540 0.003294 -0.0020 1.5520 + 9. B(C 9,C 8) 1.5066 0.001094 -0.0014 1.5052 + 10. B(C 9,C 0) 1.3506 0.002250 -0.0023 1.3483 + 11. B(H 10,C 0) 1.1027 0.000636 -0.0004 1.1023 + 12. B(H 11,C 1) 1.1192 -0.000330 0.0016 1.1208 + 13. B(H 12,C 2) 1.1069 0.000183 -0.0002 1.1067 + 14. B(H 13,C 3) 1.1067 0.001557 -0.0010 1.1057 + 15. B(H 14,C 4) 1.1071 0.000871 -0.0004 1.1067 + 16. B(H 15,C 5) 1.1016 0.001034 -0.0007 1.1009 + 17. B(H 16,C 5) 1.1037 0.000722 -0.0002 1.1035 + 18. B(H 17,C 6) 1.1114 0.000657 0.0003 1.1117 + 19. B(H 18,C 6) 1.1109 -0.000258 0.0016 1.1125 + 20. B(H 19,C 7) 1.1090 -0.000262 0.0003 1.1094 + 21. B(H 20,C 7) 1.1115 0.000113 -0.0003 1.1112 + 22. B(H 21,C 8) 1.1123 -0.000688 0.0006 1.1130 + 23. B(H 22,C 8) 1.1133 -0.000355 0.0001 1.1134 + 24. B(H 23,C 9) 1.1043 0.000362 -0.0000 1.1042 + 25. A(C 1,C 0,H 10) 119.92 0.002332 -1.96 117.96 + 26. A(C 1,C 0,C 9) 121.67 -0.000362 1.11 122.78 + 27. A(C 9,C 0,H 10) 118.39 -0.001971 0.86 119.25 + 28. A(C 0,C 1,H 11) 107.74 -0.000031 0.35 108.08 + 29. A(C 0,C 1,C 2) 116.09 -0.000109 -0.40 115.69 + 30. A(C 2,C 1,C 6) 111.73 0.000844 0.02 111.75 + 31. A(C 6,C 1,H 11) 105.53 -0.000702 0.43 105.96 + 32. A(C 2,C 1,H 11) 106.92 0.000414 -1.58 105.34 + 33. A(C 0,C 1,C 6) 108.24 -0.000495 1.25 109.50 + 34. A(C 3,C 2,H 12) 117.29 -0.000582 0.34 117.63 + 35. A(C 1,C 2,H 12) 114.65 -0.000010 -0.30 114.35 + 36. A(C 1,C 2,C 3) 128.04 0.000592 -0.04 128.00 + 37. A(C 2,C 3,C 4) 123.80 0.000228 0.05 123.85 + 38. A(C 4,C 3,H 13) 115.97 -0.001077 0.28 116.26 + 39. A(C 2,C 3,H 13) 120.22 0.000848 -0.34 119.89 + 40. A(C 5,C 4,H 14) 119.36 0.000838 -0.54 118.83 + 41. A(C 3,C 4,H 14) 115.90 -0.000793 0.11 116.01 + 42. A(C 3,C 4,C 5) 124.74 -0.000045 0.42 125.16 + 43. A(H 15,C 5,H 16) 117.74 0.000879 -0.94 116.80 + 44. A(C 4,C 5,H 16) 120.76 -0.000660 0.54 121.30 + 45. A(C 4,C 5,H 15) 121.50 -0.000220 0.40 121.90 + 46. A(C 1,C 6,C 7) 110.77 -0.000150 1.19 111.96 + 47. A(C 7,C 6,H 18) 111.23 0.000873 -0.35 110.88 + 48. A(C 1,C 6,H 18) 107.43 -0.000684 0.49 107.92 + 49. A(C 7,C 6,H 17) 109.97 -0.000676 -0.28 109.69 + 50. A(C 1,C 6,H 17) 110.38 0.000576 0.50 110.87 + 51. A(H 17,C 6,H 18) 106.97 0.000086 -1.60 105.37 + 52. A(C 6,C 7,H 19) 109.73 -0.000120 -0.27 109.46 + 53. A(C 8,C 7,H 20) 109.81 0.001108 -0.49 109.31 + 54. A(C 6,C 7,H 20) 108.24 -0.000701 1.02 109.26 + 55. A(C 8,C 7,H 19) 110.05 0.000241 -0.59 109.46 + 56. A(C 6,C 7,C 8) 113.15 0.000078 0.14 113.29 + 57. A(H 19,C 7,H 20) 105.58 -0.000669 0.22 105.79 + 58. A(H 21,C 8,H 22) 103.60 -0.000189 0.34 103.94 + 59. A(C 7,C 8,C 9) 114.51 0.000530 -0.33 114.18 + 60. A(C 9,C 8,H 22) 108.67 -0.000081 -0.35 108.33 + 61. A(C 7,C 8,H 22) 109.42 0.000058 -0.11 109.31 + 62. A(C 9,C 8,H 21) 108.79 -0.000429 0.28 109.07 + 63. A(C 7,C 8,H 21) 111.26 0.000037 0.21 111.47 + 64. A(C 0,C 9,C 8) 124.16 0.000033 0.39 124.55 + 65. A(C 8,C 9,H 23) 116.48 -0.000334 0.02 116.50 + 66. A(C 0,C 9,H 23) 119.35 0.000301 -0.40 118.95 + 67. D(C 6,C 1,C 0,H 10) 147.53 -0.000727 6.15 153.67 + 68. D(C 6,C 1,C 0,C 9) -31.43 -0.000601 5.20 -26.23 + 69. D(C 2,C 1,C 0,H 10) 20.98 -0.001365 5.34 26.32 + 70. D(H 11,C 1,C 0,C 9) 82.24 -0.001677 6.46 88.70 + 71. D(C 2,C 1,C 0,C 9) -157.98 -0.001238 4.40 -153.58 + 72. D(C 3,C 2,C 1,C 6) -119.31 -0.000483 2.21 -117.10 + 73. D(C 3,C 2,C 1,C 0) 5.47 -0.000522 3.70 9.17 + 74. D(H 12,C 2,C 1,C 6) 59.23 -0.000465 2.02 61.25 + 75. D(C 3,C 2,C 1,H 11) 125.70 -0.000324 2.66 128.36 + 76. D(H 12,C 2,C 1,C 0) -176.00 -0.000505 3.52 -172.48 + 77. D(H 13,C 3,C 2,H 12) -179.24 -0.000211 0.49 -178.75 + 78. D(H 13,C 3,C 2,C 1) -0.73 -0.000186 0.29 -0.44 + 79. D(C 4,C 3,C 2,H 12) 0.48 -0.000210 0.44 0.92 + 80. D(C 4,C 3,C 2,C 1) 178.98 -0.000184 0.25 179.23 + 81. D(C 5,C 4,C 3,C 2) -179.90 -0.000028 0.14 -179.76 + 82. D(H 14,C 4,C 3,H 13) 179.78 -0.000004 0.02 179.80 + 83. D(H 14,C 4,C 3,C 2) 0.06 -0.000010 0.07 0.12 + 84. D(C 5,C 4,C 3,H 13) -0.17 -0.000021 0.09 -0.08 + 85. D(H 16,C 5,C 4,H 14) -179.96 0.000010 -0.01 -179.97 + 86. D(H 16,C 5,C 4,C 3) -0.01 0.000028 -0.08 -0.09 + 87. D(H 15,C 5,C 4,H 14) -0.00 0.000022 -0.04 -0.05 + 88. D(H 15,C 5,C 4,C 3) 179.95 0.000039 -0.12 179.83 + 89. D(H 17,C 6,C 1,H 11) 64.82 0.000575 -4.74 60.08 + 90. D(H 17,C 6,C 1,C 2) -51.02 0.000065 -3.10 -54.12 + 91. D(H 17,C 6,C 1,C 0) 179.94 -0.000036 -3.59 176.35 + 92. D(C 7,C 6,C 1,H 11) -57.23 0.001140 -5.54 -62.76 + 93. D(C 7,C 6,C 1,C 2) -173.07 0.000630 -3.89 -176.96 + 94. D(C 7,C 6,C 1,C 0) 57.89 0.000529 -4.39 53.51 + 95. D(C 8,C 7,C 6,H 18) 65.86 -0.000110 0.05 65.91 + 96. D(C 8,C 7,C 6,H 17) -175.82 0.000110 -2.34 -178.16 + 97. D(C 8,C 7,C 6,C 1) -53.54 0.000277 -1.14 -54.68 + 98. D(H 19,C 7,C 6,H 18) -57.47 -0.000389 0.93 -56.54 + 99. D(H 19,C 7,C 6,H 17) 60.85 -0.000169 -1.46 59.38 + 100. D(H 19,C 7,C 6,C 1) -176.87 -0.000002 -0.26 -177.14 + 101. D(H 21,C 8,C 7,H 20) 135.53 -0.000580 3.85 139.38 + 102. D(H 21,C 8,C 7,H 19) 19.73 -0.000551 4.21 23.94 + 103. D(H 21,C 8,C 7,C 6) -103.42 -0.000632 4.91 -98.51 + 104. D(C 9,C 8,C 7,H 20) -100.61 -0.000718 4.14 -96.47 + 105. D(C 9,C 8,C 7,H 19) 143.59 -0.000689 4.50 148.10 + 106. D(C 9,C 8,C 7,C 6) 20.44 -0.000769 5.20 25.64 + 107. D(H 23,C 9,C 8,H 21) -46.89 0.001064 -5.72 -52.61 + 108. D(H 23,C 9,C 8,C 7) -172.06 0.000967 -5.98 -178.04 + 109. D(C 0,C 9,C 8,H 22) -114.83 0.000551 -4.43 -119.25 + 110. D(C 0,C 9,C 8,H 21) 133.01 0.001030 -4.79 128.22 + 111. D(C 0,C 9,C 8,C 7) 7.84 0.000933 -5.05 2.80 + 112. D(H 23,C 9,C 0,H 10) -0.48 0.000224 -0.54 -1.02 + 113. D(H 23,C 9,C 0,C 1) 178.50 0.000142 0.30 178.80 + 114. D(C 8,C 9,C 0,H 10) 179.62 0.000260 -1.50 178.12 + 115. D(C 8,C 9,C 0,C 1) -1.40 0.000178 -0.66 -2.07 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.629 %) +Internal coordinates : 0.000 s ( 0.754 %) +B/P matrices and projection : 0.001 s (38.718 %) +Hessian update/contruction : 0.000 s ( 9.271 %) +Making the step : 0.001 s (32.150 %) +Converting the step to Cartesian: 0.000 s ( 3.677 %) +Storing new data : 0.000 s ( 0.754 %) +Checking convergence : 0.000 s ( 1.006 %) +Final printing : 0.000 s (13.011 %) +Total time : 0.003 s + +Time for energy+gradient : 6.595 s +Time for complete geometry iter : 7.115 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 5 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.651067 -0.816783 1.020173 + C 0.305371 -0.665810 -0.448286 + C -1.137882 -0.367253 -0.753683 + C -2.130419 -0.051105 0.120205 + C -3.495516 0.236929 -0.277068 + C -4.503317 0.558988 0.569701 + C 1.257084 0.369500 -1.093921 + C 2.725624 0.022297 -0.844733 + C 3.062038 -0.160204 0.659513 + C 1.884681 -0.567942 1.504258 + H -0.145278 -1.140606 1.710124 + H 0.519847 -1.640724 -0.957912 + H -1.390501 -0.389880 -1.830958 + H -1.914443 0.002651 1.203314 + H -3.706345 0.185255 -1.362319 + H -5.521563 0.770451 0.208412 + H -4.338683 0.622673 1.658950 + H 1.071272 0.453450 -2.186779 + H 1.009607 1.370086 -0.675311 + H 3.371556 0.814381 -1.276061 + H 2.981774 -0.908780 -1.394603 + H 3.519807 0.758323 1.090165 + H 3.856468 -0.932499 0.769119 + H 2.067749 -0.677491 2.587694 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 1.230338 -1.543497 1.927848 + 1 C 6.0000 0 12.011 0.577067 -1.258199 -0.847138 + 2 C 6.0000 0 12.011 -2.150285 -0.694007 -1.424254 + 3 C 6.0000 0 12.011 -4.025909 -0.096575 0.227155 + 4 C 6.0000 0 12.011 -6.605568 0.447732 -0.523584 + 5 C 6.0000 0 12.011 -8.510036 1.056334 1.076579 + 6 C 6.0000 0 12.011 2.375544 0.698253 -2.067210 + 7 C 6.0000 0 12.011 5.150684 0.042135 -1.596313 + 8 C 6.0000 0 12.011 5.786412 -0.302741 1.246299 + 9 C 6.0000 0 12.011 3.561531 -1.073254 2.842636 + 10 H 1.0000 0 1.008 -0.274535 -2.155434 3.231667 + 11 H 1.0000 0 1.008 0.982368 -3.100518 -1.810191 + 12 H 1.0000 0 1.008 -2.627666 -0.736767 -3.460008 + 13 H 1.0000 0 1.008 -3.617774 0.005010 2.273934 + 14 H 1.0000 0 1.008 -7.003978 0.350082 -2.574409 + 15 H 1.0000 0 1.008 -10.434242 1.455942 0.393841 + 16 H 1.0000 0 1.008 -8.198923 1.176682 3.134961 + 17 H 1.0000 0 1.008 2.024410 0.856896 -4.132413 + 18 H 1.0000 0 1.008 1.907880 2.589088 -1.276152 + 19 H 1.0000 0 1.008 6.371317 1.538957 -2.411406 + 20 H 1.0000 0 1.008 5.634737 -1.717346 -2.635417 + 21 H 1.0000 0 1.008 6.651471 1.433022 2.060112 + 22 H 1.0000 0 1.008 7.287669 -1.762168 1.453423 + 23 H 1.0000 0 1.008 3.907480 -1.280272 4.890032 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.516137318291 0.00000000 0.00000000 + C 2 1 0 1.505118175284 115.77992998 0.00000000 + C 3 2 1 1.359691181461 128.00141357 9.08104529 + C 4 3 2 1.450613340931 123.85485658 179.22809660 + C 5 4 3 1.355139932768 125.16324611 180.23916895 + C 2 1 3 1.547407070371 109.29934186 127.39431450 + C 7 2 1 1.529462452350 111.75740513 53.46404125 + C 8 7 2 1.552171355267 113.12197332 305.43983853 + C 1 2 3 1.348356156221 122.54482486 206.45773848 + H 1 2 3 1.102296702990 118.08406856 26.29958777 + H 2 1 3 1.120791830005 108.06847286 242.24458182 + H 3 2 1 1.106729403420 114.35095604 187.43828869 + H 4 3 2 1.105739408905 119.88626707 359.55721661 + H 5 4 3 1.106746110422 116.01081321 0.12172413 + H 6 5 4 1.100940994138 121.89870497 179.83094643 + H 6 5 4 1.103459502371 121.30339812 359.91083153 + H 7 2 1 1.111716066557 110.97035029 176.31530897 + H 7 2 1 1.112498532570 107.93533800 291.28376911 + H 8 7 2 1.109354728734 109.48944008 182.95965714 + H 8 7 2 1.111249261426 109.32398315 67.52701507 + H 9 8 7 1.112970668043 111.53689513 261.49919033 + H 9 8 7 1.113361764135 109.36688405 147.09089101 + H 10 1 2 1.104240535658 119.05337098 178.80849763 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.865084312987 0.00000000 0.00000000 + C 2 1 0 2.844261150474 115.77992998 0.00000000 + C 3 2 1 2.569443959669 128.00141357 9.08104529 + C 4 3 2 2.741261940572 123.85485658 179.22809660 + C 5 4 3 2.560843346071 125.16324611 180.23916895 + C 2 1 3 2.924175580695 109.29934186 127.39431450 + C 7 2 1 2.890265167058 111.75740513 53.46404125 + C 8 7 2 2.933178774371 113.12197332 305.43983853 + C 1 2 3 2.548023866244 122.54482486 206.45773848 + H 1 2 3 2.083038886976 118.08406856 26.29958777 + H 2 1 3 2.117989611847 108.06847286 242.24458182 + H 3 2 1 2.091415476822 114.35095604 187.43828869 + H 4 3 2 2.089544658314 119.88626707 359.55721661 + H 5 4 3 2.091447048480 116.01081321 0.12172413 + H 6 5 4 2.080476968527 121.89870497 179.83094643 + H 6 5 4 2.085236259354 121.30339812 359.91083153 + H 7 2 1 2.100838904474 110.97035029 176.31530897 + H 7 2 1 2.102317550947 107.93533800 291.28376911 + H 8 7 2 2.096376622678 109.48944008 182.95965714 + H 8 7 2 2.099956770617 109.32398315 67.52701507 + H 9 8 7 2.103209757688 111.53689513 261.49919033 + H 9 8 7 2.103948822195 109.36688405 147.09089101 + H 10 1 2 2.086712198368 119.05337098 178.80849763 + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 24 +Number of basis functions ... 210 +Number of shells ... 102 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 644 + # of shells in Aux-J ... 220 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 5253 +Shell pairs after pre-screening ... 4582 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 11440 + la=0 lb=0: 1527 shell pairs + la=1 lb=0: 1722 shell pairs + la=1 lb=1: 512 shell pairs + la=2 lb=0: 495 shell pairs + la=2 lb=1: 282 shell pairs + la=2 lb=2: 44 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.47 + MB left = 4086.53 + MB needed = 0.68 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 483.141529103652 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.017e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.006 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 104800 +Total number of batches ... 1648 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4367 +Grids setup in 0.4 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.5 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 27.4 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 12.4 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -388.6167372010964982 0.00e+00 1.10e-03 9.02e-03 3.66e-02 0.700 0.2 + 2 -388.6195594058712004 -2.82e-03 1.03e-03 8.73e-03 2.83e-02 0.700 0.2 + ***Turning on AO-DIIS*** + 3 -388.6217567811662548 -2.20e-03 8.08e-04 6.89e-03 2.06e-02 0.700 0.2 + 4 -388.6233225656732202 -1.57e-03 2.01e-03 1.70e-02 1.46e-02 0.000 0.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -388.6269922322106822 -3.67e-03 8.47e-05 7.03e-04 4.02e-04 0.2 + *** Restarting incremental Fock matrix formation *** + 6 -388.6269951397407567 -2.91e-06 7.43e-05 6.79e-04 2.05e-04 0.2 + 7 -388.6269958641113362 -7.24e-07 2.72e-05 2.61e-04 4.72e-05 0.1 + 8 -388.6269957792734431 8.48e-08 1.93e-05 1.91e-04 1.02e-04 0.1 + 9 -388.6269959225024877 -1.43e-07 1.77e-05 1.05e-04 3.48e-05 0.1 + 10 -388.6269958762477472 4.63e-08 1.17e-05 7.59e-05 4.98e-05 0.1 + 11 -388.6269959426450669 -6.64e-08 6.12e-06 8.75e-05 1.21e-05 0.1 + 12 -388.6269959291857958 1.35e-08 4.42e-06 5.77e-05 2.44e-05 0.1 + 13 -388.6269959442980735 -1.51e-08 1.02e-06 8.60e-06 1.23e-06 0.2 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 13 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -388.62699593970672 Eh -10575.07819 eV + +Components: +Nuclear Repulsion : 483.14152910365226 Eh 13146.94938 eV +Electronic Energy : -871.76852504335898 Eh -23722.02757 eV +One Electron Energy: -1480.47306371347577 Eh -40285.72015 eV +Two Electron Energy: 608.70453867011679 Eh 16563.69258 eV + +Virial components: +Potential Energy : -772.49620772001981 Eh -21020.69048 eV +Kinetic Energy : 383.86921178031315 Eh 10445.61230 eV +Virial Ratio : 2.01239428433796 + +DFT components: +N(Alpha) : 36.999969646547 electrons +N(Beta) : 36.999969646547 electrons +N(Total) : 73.999939293095 electrons +E(X) : -56.312859193201 Eh +E(C) : -2.425910485585 Eh +E(XC) : -58.738769678785 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 1.5112e-08 Tolerance : 1.0000e-08 + Last MAX-Density change ... 8.6008e-06 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.0212e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 4.0164e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.2278e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.1821e-06 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 2 sec +Finished LeanSCF after 2.7 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 13.2 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.022907424 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.649903363606 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) +XC gradient ... done ( 0.8 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000004881 -0.000205348 0.000333880 + 2 C : -0.000045939 -0.000141282 -0.000140065 + 3 C : -0.000221592 -0.000093000 -0.000240983 + 4 C : -0.000350046 0.000014074 0.000031544 + 5 C : -0.000313414 0.000059277 -0.000046764 + 6 C : -0.000311327 0.000085154 0.000108800 + 7 C : 0.000126136 0.000183623 -0.000331539 + 8 C : 0.000361281 0.000075423 -0.000221402 + 9 C : 0.000399772 0.000032563 0.000148249 + 10 C : 0.000238743 -0.000094698 0.000443298 + 11 H : -0.000004344 -0.000072948 0.000127116 + 12 H : -0.000031178 -0.000083309 -0.000057635 + 13 H : -0.000059789 -0.000021410 -0.000088327 + 14 H : -0.000094661 0.000016804 0.000037825 + 15 H : -0.000072079 0.000013843 -0.000015721 + 16 H : -0.000057312 0.000015671 0.000010800 + 17 H : -0.000071481 0.000020905 0.000028383 + 18 H : 0.000033407 0.000053274 -0.000130910 + 19 H : 0.000039394 0.000102833 -0.000070626 + 20 H : 0.000090847 0.000049608 -0.000065401 + 21 H : 0.000105315 -0.000008388 -0.000080549 + 22 H : 0.000100383 0.000035876 0.000053864 + 23 H : 0.000109675 -0.000019820 0.000038867 + 24 H : 0.000033088 -0.000018725 0.000127299 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Norm of the Dispersion gradient ... 0.0012777053 +RMS gradient ... 0.0001505790 +MAX gradient ... 0.0004432975 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000860988 -0.000658107 0.002793465 + 2 C : -0.000880244 0.002282554 -0.001194786 + 3 C : 0.002124894 -0.002746548 -0.002251448 + 4 C : -0.004712227 0.000581972 -0.000131845 + 5 C : 0.003802014 -0.000801590 0.001156711 + 6 C : -0.001252802 0.000296953 0.000070574 + 7 C : 0.001804872 -0.003135486 0.002145041 + 8 C : -0.002649569 -0.000275647 -0.004476954 + 9 C : 0.001233208 0.000300186 0.002607794 + 10 C : -0.000108890 0.000122137 0.000196288 + 11 H : -0.000225137 0.000820612 0.000254504 + 12 H : -0.000167842 0.000264249 -0.000796805 + 13 H : 0.000312968 0.000266770 -0.000124898 + 14 H : -0.000485349 0.000140435 0.000879372 + 15 H : 0.000067872 -0.000036975 -0.000550492 + 16 H : -0.000590257 0.000183965 0.000398439 + 17 H : -0.000331687 0.000132952 0.000424534 + 18 H : 0.000808073 0.001922490 -0.000514379 + 19 H : -0.001022234 0.000498876 -0.001499581 + 20 H : -0.000525959 0.000454780 0.000339195 + 21 H : 0.001454168 0.000548971 -0.000179408 + 22 H : 0.001153754 -0.001408001 0.000406052 + 23 H : -0.000548877 -0.000402403 -0.000223242 + 24 H : -0.000121738 0.000646855 0.000271868 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0002238840 -0.0005761370 0.0001886532 + +Norm of the Cartesian gradient ... 0.0121275818 +RMS gradient ... 0.0014292492 +MAX gradient ... 0.0047122267 + +------- +TIMINGS +------- + +Total SCF gradient time .... 1.126 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.054 sec ( 4.8%) +RI-J Coulomb gradient .... 0.220 sec ( 19.6%) +XC gradient .... 0.813 sec ( 72.1%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.1 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 24 +Number of internal coordinates .... 115 +Current Energy .... -388.649903364 Eh +Current gradient norm .... 0.012127582 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.450 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.891545995 +Lowest eigenvalues of augmented Hessian: + -0.001698969 0.005289488 0.013829962 0.016861665 0.020657255 +Length of the computed step .... 0.508027822 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... 0.002863 + iter: 5 x= -0.001604 g= 195.641078 f(x)= 0.222434 + iter: 10 x= -0.002420 g= 64.056380 f(x)= 0.000000 +The output lambda is .... -0.002420 (11 iterations) +The final length of the internal step .... 0.450000000 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0419627164 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.1154715869 RMS(Int)= 1.1627430835 + Iter 5: RMS(Cart)= 0.0000010145 RMS(Int)= 0.0000006595 +done +Storing new coordinates .... done +The predicted energy change is .... -0.001012088 +Previously predicted energy change .... -0.001214100 +Actually observed energy change .... -0.001559334 +Ratio of predicted to observed change .... 1.284354246 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0015593343 0.0000050000 NO + RMS gradient 0.0009018297 0.0001000000 NO + MAX gradient 0.0041406960 0.0003000000 NO + RMS step 0.0419627164 0.0020000000 NO + MAX step 0.1076077670 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0075 Max(Angles) 1.30 + Max(Dihed) 6.17 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.5161 0.003285 -0.0046 1.5116 + 2. B(C 2,C 1) 1.5051 0.000648 -0.0001 1.5050 + 3. B(C 3,C 2) 1.3597 0.004141 -0.0036 1.3561 + 4. B(C 4,C 3) 1.4506 -0.002060 0.0020 1.4526 + 5. B(C 5,C 4) 1.3551 0.002333 -0.0027 1.3525 + 6. B(C 6,C 1) 1.5474 0.000725 -0.0075 1.5400 + 7. B(C 7,C 6) 1.5295 -0.000698 -0.0012 1.5283 + 8. B(C 8,C 7) 1.5522 0.003373 -0.0066 1.5456 + 9. B(C 9,C 8) 1.5053 0.000428 -0.0014 1.5040 + 10. B(C 9,C 0) 1.3484 0.000361 -0.0013 1.3470 + 11. B(H 10,C 0) 1.1023 0.000080 -0.0001 1.1022 + 12. B(H 11,C 1) 1.1208 0.000100 0.0007 1.1215 + 13. B(H 12,C 2) 1.1067 0.000044 -0.0001 1.1066 + 14. B(H 13,C 3) 1.1057 0.000776 -0.0015 1.1043 + 15. B(H 14,C 4) 1.1067 0.000524 -0.0009 1.1058 + 16. B(H 15,C 5) 1.1009 0.000447 -0.0009 1.1000 + 17. B(H 16,C 5) 1.1035 0.000384 -0.0006 1.1029 + 18. B(H 17,C 6) 1.1117 0.000517 -0.0005 1.1112 + 19. B(H 18,C 6) 1.1125 0.000113 0.0007 1.1132 + 20. B(H 19,C 7) 1.1094 -0.000113 0.0003 1.1097 + 21. B(H 20,C 7) 1.1112 -0.000035 -0.0000 1.1112 + 22. B(H 21,C 8) 1.1130 -0.000534 0.0014 1.1143 + 23. B(H 22,C 8) 1.1134 -0.000132 0.0001 1.1135 + 24. B(H 23,C 9) 1.1042 0.000180 -0.0002 1.1040 + 25. A(C 1,C 0,H 10) 118.08 -0.000033 -1.30 116.79 + 26. A(C 1,C 0,C 9) 122.54 0.000244 0.73 123.28 + 27. A(C 9,C 0,H 10) 119.37 -0.000210 0.57 119.94 + 28. A(C 0,C 1,H 11) 108.07 0.000602 0.06 108.13 + 29. A(C 0,C 1,C 2) 115.78 0.000281 -0.53 115.25 + 30. A(C 2,C 1,C 6) 111.86 0.001384 -0.47 111.39 + 31. A(C 6,C 1,H 11) 105.94 -0.000557 0.60 106.53 + 32. A(C 2,C 1,H 11) 105.29 -0.001126 -0.63 104.67 + 33. A(C 0,C 1,C 6) 109.30 -0.000693 1.00 110.30 + 34. A(C 3,C 2,H 12) 117.63 -0.000405 0.30 117.93 + 35. A(C 1,C 2,H 12) 114.35 -0.000954 -0.00 114.35 + 36. A(C 1,C 2,C 3) 128.00 0.001361 -0.29 127.71 + 37. A(C 2,C 3,C 4) 123.85 0.000235 -0.00 123.85 + 38. A(C 4,C 3,H 13) 116.26 -0.000799 0.33 116.59 + 39. A(C 2,C 3,H 13) 119.89 0.000564 -0.33 119.55 + 40. A(C 5,C 4,H 14) 118.83 -0.000352 -0.28 118.55 + 41. A(C 3,C 4,H 14) 116.01 -0.000699 0.19 116.20 + 42. A(C 3,C 4,C 5) 125.16 0.001051 0.09 125.25 + 43. A(H 15,C 5,H 16) 116.80 -0.000691 -0.45 116.34 + 44. A(C 4,C 5,H 16) 121.30 0.000154 0.31 121.62 + 45. A(C 4,C 5,H 15) 121.90 0.000537 0.14 122.04 + 46. A(C 1,C 6,C 7) 111.76 0.000532 0.50 112.26 + 47. A(C 7,C 6,H 18) 110.88 0.001742 -0.59 110.29 + 48. A(C 1,C 6,H 18) 107.94 -0.000699 0.37 108.30 + 49. A(C 7,C 6,H 17) 109.74 -0.001141 0.19 109.93 + 50. A(C 1,C 6,H 17) 110.97 0.001157 -0.15 110.82 + 51. A(H 17,C 6,H 18) 105.35 -0.001672 -0.48 104.87 + 52. A(C 6,C 7,H 19) 109.49 -0.000210 -0.03 109.46 + 53. A(C 8,C 7,H 20) 109.33 -0.000065 -0.27 109.07 + 54. A(C 6,C 7,H 20) 109.32 0.000393 0.51 109.84 + 55. A(C 8,C 7,H 19) 109.55 -0.000220 -0.22 109.33 + 56. A(C 6,C 7,C 8) 113.12 0.000387 -0.30 112.83 + 57. A(H 19,C 7,H 20) 105.76 -0.000333 0.32 106.08 + 58. A(H 21,C 8,H 22) 103.94 0.000426 0.10 104.04 + 59. A(C 7,C 8,C 9) 113.96 -0.000518 -0.31 113.66 + 60. A(C 9,C 8,H 22) 108.36 -0.000540 -0.02 108.34 + 61. A(C 7,C 8,H 22) 109.37 0.000157 0.06 109.43 + 62. A(C 9,C 8,H 21) 109.15 -0.000271 0.26 109.41 + 63. A(C 7,C 8,H 21) 111.54 0.000797 -0.09 111.45 + 64. A(C 0,C 9,C 8) 124.34 0.000226 0.16 124.50 + 65. A(C 8,C 9,H 23) 116.60 -0.000124 0.05 116.66 + 66. A(C 0,C 9,H 23) 119.05 -0.000101 -0.22 118.83 + 67. D(C 6,C 1,C 0,H 10) 153.69 -0.000002 5.55 159.25 + 68. D(C 6,C 1,C 0,C 9) -26.15 -0.000102 4.80 -21.35 + 69. D(C 2,C 1,C 0,H 10) 26.30 -0.001525 5.68 31.98 + 70. D(H 11,C 1,C 0,C 9) 88.70 -0.000798 6.05 94.75 + 71. D(C 2,C 1,C 0,C 9) -153.54 -0.001624 4.93 -148.61 + 72. D(C 3,C 2,C 1,C 6) -117.02 -0.000712 2.80 -114.22 + 73. D(C 3,C 2,C 1,C 0) 9.08 -0.000210 3.44 12.52 + 74. D(H 12,C 2,C 1,C 6) 61.33 -0.000660 2.63 63.96 + 75. D(C 3,C 2,C 1,H 11) 128.37 -0.000087 2.73 131.10 + 76. D(H 12,C 2,C 1,C 0) -172.56 -0.000159 3.26 -169.30 + 77. D(H 13,C 3,C 2,H 12) -178.75 -0.000084 0.36 -178.40 + 78. D(H 13,C 3,C 2,C 1) -0.44 -0.000037 0.18 -0.27 + 79. D(C 4,C 3,C 2,H 12) 0.92 -0.000091 0.32 1.24 + 80. D(C 4,C 3,C 2,C 1) 179.23 -0.000045 0.14 179.37 + 81. D(C 5,C 4,C 3,C 2) -179.76 0.000007 0.04 -179.72 + 82. D(H 14,C 4,C 3,H 13) 179.80 -0.000019 0.04 179.85 + 83. D(H 14,C 4,C 3,C 2) 0.12 -0.000015 0.07 0.20 + 84. D(C 5,C 4,C 3,H 13) -0.08 0.000004 0.01 -0.07 + 85. D(H 16,C 5,C 4,H 14) -179.97 0.000022 -0.05 -180.02 + 86. D(H 16,C 5,C 4,C 3) -0.09 -0.000002 -0.02 -0.10 + 87. D(H 15,C 5,C 4,H 14) -0.05 0.000007 -0.05 -0.09 + 88. D(H 15,C 5,C 4,C 3) 179.83 -0.000017 -0.01 179.82 + 89. D(H 17,C 6,C 1,H 11) 60.10 -0.000339 -3.86 56.24 + 90. D(H 17,C 6,C 1,C 2) -54.11 0.000628 -3.20 -57.32 + 91. D(H 17,C 6,C 1,C 0) 176.32 -0.000273 -3.02 173.30 + 92. D(C 7,C 6,C 1,H 11) -62.75 -0.000081 -4.45 -67.20 + 93. D(C 7,C 6,C 1,C 2) -176.97 0.000886 -3.79 -180.76 + 94. D(C 7,C 6,C 1,C 0) 53.46 -0.000014 -3.60 49.86 + 95. D(C 8,C 7,C 6,H 18) 65.91 0.000745 -1.48 64.43 + 96. D(C 8,C 7,C 6,H 17) -178.11 -0.000958 -2.24 -180.34 + 97. D(C 8,C 7,C 6,C 1) -54.56 0.000076 -1.95 -56.51 + 98. D(H 19,C 7,C 6,H 18) -56.57 0.000914 -0.97 -57.53 + 99. D(H 19,C 7,C 6,H 17) 59.41 -0.000789 -1.72 57.69 + 100. D(H 19,C 7,C 6,C 1) -177.04 0.000245 -1.44 -178.48 + 101. D(H 21,C 8,C 7,H 20) 139.42 -0.001193 5.71 145.13 + 102. D(H 21,C 8,C 7,H 19) 23.95 -0.000635 5.57 29.52 + 103. D(H 21,C 8,C 7,C 6) -98.50 -0.000472 5.99 -92.51 + 104. D(C 9,C 8,C 7,H 20) -96.43 -0.001318 5.75 -90.68 + 105. D(C 9,C 8,C 7,H 19) 148.10 -0.000760 5.61 153.71 + 106. D(C 9,C 8,C 7,C 6) 25.65 -0.000597 6.03 31.68 + 107. D(H 23,C 9,C 8,H 21) -52.61 0.000922 -6.17 -58.78 + 108. D(H 23,C 9,C 8,C 7) -178.04 0.000467 -6.02 -184.06 + 109. D(C 0,C 9,C 8,H 22) -119.21 0.000941 -5.32 -124.53 + 110. D(C 0,C 9,C 8,H 21) 128.21 0.000856 -5.56 122.65 + 111. D(C 0,C 9,C 8,C 7) 2.78 0.000401 -5.42 -2.64 + 112. D(H 23,C 9,C 0,H 10) -1.03 0.000007 -0.54 -1.57 + 113. D(H 23,C 9,C 0,C 1) 178.81 0.000108 0.22 179.03 + 114. D(C 8,C 9,C 0,H 10) 178.13 0.000074 -1.15 176.98 + 115. D(C 8,C 9,C 0,C 1) -2.03 0.000175 -0.39 -2.42 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.448 %) +Internal coordinates : 0.000 s ( 0.572 %) +B/P matrices and projection : 0.001 s (30.000 %) +Hessian update/contruction : 0.000 s ( 7.065 %) +Making the step : 0.002 s (47.512 %) +Converting the step to Cartesian: 0.000 s ( 3.010 %) +Storing new data : 0.000 s ( 0.647 %) +Checking convergence : 0.000 s ( 0.771 %) +Final printing : 0.000 s ( 9.925 %) +Total time : 0.004 s + +Time for energy+gradient : 6.416 s +Time for complete geometry iter : 6.936 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 6 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.651332 -0.915200 0.969624 + C 0.308189 -0.713669 -0.488668 + C -1.134923 -0.394656 -0.772900 + C -2.096956 -0.042215 0.115461 + C -3.468308 0.261699 -0.254896 + C -4.448030 0.620808 0.605565 + C 1.250868 0.329497 -1.116669 + C 2.719813 0.029257 -0.820686 + C 3.012145 -0.072495 0.693535 + C 1.853608 -0.604220 1.491659 + H -0.133921 -1.346965 1.611368 + H 0.496353 -1.678994 -1.027711 + H -1.408106 -0.433086 -1.844542 + H -1.847040 0.030639 1.188610 + H -3.710792 0.189286 -1.331393 + H -5.470629 0.842414 0.266055 + H -4.262368 0.708298 1.689172 + H 1.090165 0.399187 -2.213964 + H 0.974573 1.333466 -0.722940 + H 3.357148 0.820455 -1.267019 + H 3.018518 -0.920892 -1.313434 + H 3.334908 0.907563 1.114317 + H 3.888270 -0.739481 0.859064 + H 2.025179 -0.764789 2.570391 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 1.230839 -1.729477 1.832323 + 1 C 6.0000 0 12.011 0.582392 -1.348638 -0.923448 + 2 C 6.0000 0 12.011 -2.144695 -0.745793 -1.460570 + 3 C 6.0000 0 12.011 -3.962672 -0.079775 0.218189 + 4 C 6.0000 0 12.011 -6.554152 0.494540 -0.481684 + 5 C 6.0000 0 12.011 -8.405558 1.173156 1.144352 + 6 C 6.0000 0 12.011 2.363798 0.622659 -2.110199 + 7 C 6.0000 0 12.011 5.139702 0.055289 -1.550872 + 8 C 6.0000 0 12.011 5.692130 -0.136996 1.310590 + 9 C 6.0000 0 12.011 3.502811 -1.141811 2.818827 + 10 H 1.0000 0 1.008 -0.253073 -2.545395 3.045045 + 11 H 1.0000 0 1.008 0.937972 -3.172839 -1.942092 + 12 H 1.0000 0 1.008 -2.660935 -0.818413 -3.485680 + 13 H 1.0000 0 1.008 -3.490400 0.057900 2.246148 + 14 H 1.0000 0 1.008 -7.012380 0.357699 -2.515969 + 15 H 1.0000 0 1.008 -10.337991 1.591931 0.502772 + 16 H 1.0000 0 1.008 -8.054708 1.338490 3.192072 + 17 H 1.0000 0 1.008 2.060113 0.754353 -4.183786 + 18 H 1.0000 0 1.008 1.841676 2.519886 -1.366158 + 19 H 1.0000 0 1.008 6.344090 1.550435 -2.394320 + 20 H 1.0000 0 1.008 5.704173 -1.740234 -2.482031 + 21 H 1.0000 0 1.008 6.302063 1.715045 2.105753 + 22 H 1.0000 0 1.008 7.347765 -1.397416 1.623396 + 23 H 1.0000 0 1.008 3.827034 -1.445241 4.857334 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.511613589185 0.00000000 0.00000000 + C 2 1 0 1.505034962228 115.34810980 0.00000000 + C 3 2 1 1.356062855722 127.70615070 12.46228969 + C 4 3 2 1.452630050180 123.85472628 179.37010500 + C 5 4 3 1.352482036968 125.25402706 180.27717860 + C 2 1 3 1.539878124240 110.16890382 127.29365448 + C 7 2 1 1.528250351558 112.10764918 49.82952545 + C 8 7 2 1.545534234213 112.61214639 303.58235924 + C 1 2 3 1.347106715008 123.07080951 211.40005034 + H 1 2 3 1.102215639037 116.88449909 31.97932322 + H 2 1 3 1.121528600221 108.10983135 243.32426526 + H 3 2 1 1.106581207837 114.34589737 190.64574312 + H 4 3 2 1.104271648592 119.55316336 359.73090640 + H 5 4 3 1.105842789360 116.19942008 0.19711350 + H 6 5 4 1.100038982062 122.04107326 179.82422413 + H 6 5 4 1.102872968566 121.61522293 359.89494785 + H 7 2 1 1.111187827882 110.89629510 173.25775861 + H 7 2 1 1.113246016518 108.34649559 287.85325274 + H 8 7 2 1.109685472138 109.51644028 181.60212484 + H 8 7 2 1.111220064399 109.90605485 65.44724497 + H 9 8 7 1.114336906768 111.52082108 267.48351471 + H 9 8 7 1.113491993953 109.50614400 152.86587831 + H 10 1 2 1.104029010777 118.93165715 179.03148584 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.856535703874 0.00000000 0.00000000 + C 2 1 0 2.844103900587 115.34810980 0.00000000 + C 3 2 1 2.562587417699 127.70615070 12.46228969 + C 4 3 2 2.745072968745 123.85472628 179.37010500 + C 5 4 3 2.555820650918 125.25402706 180.27717860 + C 2 1 3 2.909947934431 110.16890382 127.29365448 + C 7 2 1 2.887974628513 112.10764918 49.82952545 + C 8 7 2 2.920636433262 112.61214639 303.58235924 + C 1 2 3 2.545662764532 123.07080951 211.40005034 + H 1 2 3 2.082885698305 116.88449909 31.97932322 + H 2 1 3 2.119381905778 108.10983135 243.32426526 + H 3 2 1 2.091135427757 114.34589737 190.64574312 + H 4 3 2 2.086770993293 119.55316336 359.73090640 + H 5 4 3 2.089740019061 116.19942008 0.19711350 + H 6 5 4 2.078772412734 122.04107326 179.82422413 + H 6 5 4 2.084127871095 121.61522293 359.89494785 + H 7 2 1 2.099840678043 110.89629510 173.25775861 + H 7 2 1 2.103730090898 108.34649559 287.85325274 + H 8 7 2 2.097001637131 109.51644028 181.60212484 + H 8 7 2 2.099901596232 109.90605485 65.44724497 + H 9 8 7 2.105791574713 111.52082108 267.48351471 + H 9 8 7 2.104194920885 109.50614400 152.86587831 + H 10 1 2 2.086312474272 118.93165715 179.03148584 + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 24 +Number of basis functions ... 210 +Number of shells ... 102 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 644 + # of shells in Aux-J ... 220 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 5253 +Shell pairs after pre-screening ... 4590 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 11453 + la=0 lb=0: 1528 shell pairs + la=1 lb=0: 1726 shell pairs + la=1 lb=1: 514 shell pairs + la=2 lb=0: 496 shell pairs + la=2 lb=1: 282 shell pairs + la=2 lb=2: 44 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.48 + MB left = 4086.52 + MB needed = 0.68 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 484.396155889865 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.098e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.006 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 104787 +Total number of batches ... 1649 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4366 +Grids setup in 0.4 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.5 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 27.5 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 12.4 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -388.6169119382984150 0.00e+00 1.11e-03 1.04e-02 4.05e-02 0.700 0.2 + 2 -388.6200094915148497 -3.10e-03 1.04e-03 9.48e-03 3.14e-02 0.700 0.2 + ***Turning on AO-DIIS*** + 3 -388.6224189280583801 -2.41e-03 8.22e-04 7.14e-03 2.28e-02 0.700 0.2 + 4 -388.6241350712720646 -1.72e-03 2.04e-03 1.71e-02 1.62e-02 0.000 0.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -388.6281560499182319 -4.02e-03 8.79e-05 7.18e-04 4.28e-04 0.2 + *** Restarting incremental Fock matrix formation *** + 6 -388.6281590979113503 -3.05e-06 7.72e-05 6.87e-04 2.00e-04 0.2 + 7 -388.6281598259303678 -7.28e-07 3.60e-05 3.41e-04 6.94e-05 0.2 + 8 -388.6281596342838043 1.92e-07 2.71e-05 2.38e-04 1.41e-04 0.2 + 9 -388.6281599126339756 -2.78e-07 1.90e-05 1.12e-04 3.54e-05 0.2 + 10 -388.6281598652477101 4.74e-08 1.22e-05 1.01e-04 4.91e-05 0.2 + 11 -388.6281599338214505 -6.86e-08 8.08e-06 1.01e-04 1.46e-05 0.2 + 12 -388.6281599223651142 1.15e-08 5.72e-06 6.06e-05 2.14e-05 0.2 + 13 -388.6281599396956494 -1.73e-08 1.09e-06 8.83e-06 1.24e-06 0.2 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 13 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -388.62815993446605 Eh -10575.10986 eV + +Components: +Nuclear Repulsion : 484.39615588986481 Eh 13181.08952 eV +Electronic Energy : -873.02431582433087 Eh -23756.19938 eV +One Electron Energy: -1482.97684473917548 Eh -40353.85150 eV +Two Electron Energy: 609.95252891484461 Eh 16597.65212 eV + +Virial components: +Potential Energy : -772.54421843372552 Eh -21021.99692 eV +Kinetic Energy : 383.91605849925952 Eh 10446.88706 eV +Virial Ratio : 2.01227378050719 + +DFT components: +N(Alpha) : 36.999984437775 electrons +N(Beta) : 36.999984437775 electrons +N(Total) : 73.999968875550 electrons +E(X) : -56.324080751246 Eh +E(C) : -2.426804812829 Eh +E(XC) : -58.750885564075 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 1.7331e-08 Tolerance : 1.0000e-08 + Last MAX-Density change ... 8.8326e-06 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.0909e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 4.2809e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.2411e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 5.5905e-06 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 2 sec +Finished LeanSCF after 2.9 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 13.3 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.022978730 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.651138664099 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) +XC gradient ... done ( 0.7 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000002813 -0.000235699 0.000319613 + 2 C : -0.000045174 -0.000153962 -0.000150428 + 3 C : -0.000225284 -0.000097497 -0.000246897 + 4 C : -0.000358129 0.000022067 0.000032588 + 5 C : -0.000317417 0.000065605 -0.000041311 + 6 C : -0.000308739 0.000093986 0.000113924 + 7 C : 0.000132349 0.000176496 -0.000337292 + 8 C : 0.000366851 0.000083343 -0.000212052 + 9 C : 0.000395180 0.000060622 0.000159809 + 10 C : 0.000244670 -0.000101471 0.000445366 + 11 H : -0.000005296 -0.000086226 0.000120543 + 12 H : -0.000030345 -0.000086479 -0.000061762 + 13 H : -0.000060828 -0.000022343 -0.000089148 + 14 H : -0.000097340 0.000019860 0.000039245 + 15 H : -0.000072631 0.000014940 -0.000014367 + 16 H : -0.000056586 0.000016959 0.000011902 + 17 H : -0.000070514 0.000023037 0.000029783 + 18 H : 0.000034828 0.000050496 -0.000133323 + 19 H : 0.000041522 0.000100838 -0.000074086 + 20 H : 0.000091328 0.000050509 -0.000063819 + 21 H : 0.000106954 -0.000006241 -0.000075395 + 22 H : 0.000097249 0.000044090 0.000057137 + 23 H : 0.000107389 -0.000010545 0.000041922 + 24 H : 0.000032774 -0.000022382 0.000128047 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Norm of the Dispersion gradient ... 0.0012939852 +RMS gradient ... 0.0001524976 +MAX gradient ... 0.0004453662 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.002112328 -0.000090170 0.002622205 + 2 C : 0.001099953 0.004340396 0.000525285 + 3 C : 0.000509022 -0.001929674 0.000213954 + 4 C : -0.001178674 -0.000189959 -0.000695262 + 5 C : 0.001423458 -0.000373995 0.001531193 + 6 C : 0.000560947 -0.000392128 -0.002021821 + 7 C : 0.000171621 -0.005620799 0.003737902 + 8 C : -0.003373648 -0.001407802 -0.003775802 + 9 C : 0.000036273 0.000531250 0.001483403 + 10 C : -0.000570446 0.000646917 -0.001442999 + 11 H : -0.000573773 0.000240142 -0.001029846 + 12 H : -0.001214621 -0.000025601 -0.001309768 + 13 H : 0.000551830 0.000195354 -0.000103817 + 14 H : -0.000220445 0.000199314 -0.000281793 + 15 H : -0.000370064 0.000118545 0.000126072 + 16 H : -0.000038787 0.000165923 0.001046164 + 17 H : -0.000948342 0.000238794 0.000051277 + 18 H : 0.000627502 0.002098787 -0.000113609 + 19 H : -0.000733608 0.000904659 -0.001980639 + 20 H : -0.000519910 0.000863449 0.000682388 + 21 H : 0.001794183 0.000554770 0.000365279 + 22 H : 0.001459894 -0.000821056 0.000511197 + 23 H : -0.000369435 -0.000683365 -0.000208641 + 24 H : -0.000235260 0.000436251 0.000067676 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0001720626 -0.0005674798 0.0002097597 + +Norm of the Cartesian gradient ... 0.0123209735 +RMS gradient ... 0.0014520407 +MAX gradient ... 0.0056207992 + +------- +TIMINGS +------- + +Total SCF gradient time .... 1.000 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.048 sec ( 4.8%) +RI-J Coulomb gradient .... 0.224 sec ( 22.4%) +XC gradient .... 0.683 sec ( 68.4%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.1 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 24 +Number of internal coordinates .... 115 +Current Energy .... -388.651138664 Eh +Current gradient norm .... 0.012320973 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.450 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.874893047 +Lowest eigenvalues of augmented Hessian: + -0.001547699 0.003639686 0.013829944 0.017002015 0.021294408 +Length of the computed step .... 0.553571863 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... 0.001436 + iter: 5 x= -0.002218 g= 154.912905 f(x)= 0.107387 + iter: 10 x= -0.002477 g= 81.256641 f(x)= 0.000000 +The output lambda is .... -0.002477 (10 iterations) +The final length of the internal step .... 0.450000000 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0419627164 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.1161186582 RMS(Int)= 0.5836390190 + Iter 5: RMS(Cart)= 0.0000012761 RMS(Int)= 0.0000008733 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000908927 +Previously predicted energy change .... -0.001012088 +Actually observed energy change .... -0.001235300 +Ratio of predicted to observed change .... 1.220546076 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0012353005 0.0000050000 NO + RMS gradient 0.0007520000 0.0001000000 NO + MAX gradient 0.0024012277 0.0003000000 NO + RMS step 0.0419627164 0.0020000000 NO + MAX step 0.1227971560 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0081 Max(Angles) 0.70 + Max(Dihed) 7.04 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.5116 0.000820 -0.0042 1.5074 + 2. B(C 2,C 1) 1.5050 -0.000674 0.0006 1.5056 + 3. B(C 3,C 2) 1.3561 0.000351 -0.0032 1.3528 + 4. B(C 4,C 3) 1.4526 -0.000839 0.0025 1.4551 + 5. B(C 5,C 4) 1.3525 -0.000264 -0.0019 1.3506 + 6. B(C 6,C 1) 1.5399 -0.002401 -0.0008 1.5391 + 7. B(C 7,C 6) 1.5283 -0.001312 0.0009 1.5292 + 8. B(C 8,C 7) 1.5455 0.001468 -0.0081 1.5375 + 9. B(C 9,C 8) 1.5040 -0.000562 -0.0004 1.5035 + 10. B(C 9,C 0) 1.3471 -0.000991 -0.0001 1.3470 + 11. B(H 10,C 0) 1.1022 -0.000286 0.0002 1.1024 + 12. B(H 11,C 1) 1.1215 0.000448 -0.0005 1.1211 + 13. B(H 12,C 2) 1.1066 -0.000043 -0.0001 1.1064 + 14. B(H 13,C 3) 1.1043 -0.000308 -0.0009 1.1034 + 15. B(H 14,C 4) 1.1058 -0.000054 -0.0008 1.1051 + 16. B(H 15,C 5) 1.1000 -0.000256 -0.0005 1.0995 + 17. B(H 16,C 5) 1.1029 -0.000083 -0.0005 1.1024 + 18. B(H 17,C 6) 1.1112 0.000154 -0.0009 1.1103 + 19. B(H 18,C 6) 1.1132 0.000298 -0.0000 1.1132 + 20. B(H 19,C 7) 1.1097 0.000043 0.0002 1.1099 + 21. B(H 20,C 7) 1.1112 -0.000152 0.0003 1.1115 + 22. B(H 21,C 8) 1.1143 -0.000110 0.0013 1.1157 + 23. B(H 22,C 8) 1.1135 0.000090 0.0000 1.1135 + 24. B(H 23,C 9) 1.1040 -0.000036 -0.0002 1.1038 + 25. A(C 1,C 0,H 10) 116.88 -0.001337 -0.64 116.24 + 26. A(C 1,C 0,C 9) 123.07 0.000277 0.42 123.49 + 27. A(C 9,C 0,H 10) 120.04 0.001058 0.21 120.26 + 28. A(C 0,C 1,H 11) 108.11 0.000772 -0.20 107.91 + 29. A(C 0,C 1,C 2) 115.35 0.000538 -0.64 114.71 + 30. A(C 2,C 1,C 6) 111.49 0.000954 -0.70 110.80 + 31. A(C 6,C 1,H 11) 106.52 -0.000180 0.60 107.12 + 32. A(C 2,C 1,H 11) 104.63 -0.001755 0.28 104.91 + 33. A(C 0,C 1,C 6) 110.17 -0.000445 0.69 110.86 + 34. A(C 3,C 2,H 12) 117.92 -0.000337 0.26 118.19 + 35. A(C 1,C 2,H 12) 114.35 -0.001357 0.28 114.63 + 36. A(C 1,C 2,C 3) 127.71 0.001697 -0.55 127.15 + 37. A(C 2,C 3,C 4) 123.85 -0.000105 0.02 123.88 + 38. A(C 4,C 3,H 13) 116.59 -0.000158 0.27 116.87 + 39. A(C 2,C 3,H 13) 119.55 0.000264 -0.30 119.25 + 40. A(C 5,C 4,H 14) 118.55 -0.001060 0.00 118.55 + 41. A(C 3,C 4,H 14) 116.20 -0.000206 0.17 116.37 + 42. A(C 3,C 4,C 5) 125.25 0.001266 -0.17 125.08 + 43. A(H 15,C 5,H 16) 116.34 -0.001395 -0.00 116.34 + 44. A(C 4,C 5,H 16) 121.62 0.000634 0.07 121.69 + 45. A(C 4,C 5,H 15) 122.04 0.000761 -0.07 121.97 + 46. A(C 1,C 6,C 7) 112.11 0.000641 -0.08 112.03 + 47. A(C 7,C 6,H 18) 110.32 0.001511 -0.65 109.67 + 48. A(C 1,C 6,H 18) 108.35 -0.000280 0.19 108.54 + 49. A(C 7,C 6,H 17) 110.03 -0.000984 0.57 110.61 + 50. A(C 1,C 6,H 17) 110.90 0.000963 -0.57 110.33 + 51. A(H 17,C 6,H 18) 104.88 -0.001984 0.44 105.32 + 52. A(C 6,C 7,H 19) 109.52 -0.000194 0.23 109.75 + 53. A(C 8,C 7,H 20) 109.11 -0.000779 -0.04 109.07 + 54. A(C 6,C 7,H 20) 109.91 0.001010 -0.01 109.90 + 55. A(C 8,C 7,H 19) 109.41 -0.000425 0.17 109.58 + 56. A(C 6,C 7,C 8) 112.61 0.000355 -0.66 111.95 + 57. A(H 19,C 7,H 20) 106.08 0.000005 0.35 106.42 + 58. A(H 21,C 8,H 22) 104.05 0.000543 -0.01 104.04 + 59. A(C 7,C 8,C 9) 113.42 -0.001022 -0.36 113.07 + 60. A(C 9,C 8,H 22) 108.39 -0.000633 0.31 108.70 + 61. A(C 7,C 8,H 22) 109.51 0.000184 0.26 109.76 + 62. A(C 9,C 8,H 21) 109.49 -0.000009 0.17 109.66 + 63. A(C 7,C 8,H 21) 111.52 0.001028 -0.34 111.18 + 64. A(C 0,C 9,C 8) 124.30 0.000375 -0.10 124.19 + 65. A(C 8,C 9,H 23) 116.76 -0.000099 0.13 116.89 + 66. A(C 0,C 9,H 23) 118.93 -0.000276 -0.04 118.89 + 67. D(C 6,C 1,C 0,H 10) 159.27 0.000303 4.31 163.58 + 68. D(C 6,C 1,C 0,C 9) -21.31 0.000013 4.07 -17.23 + 69. D(C 2,C 1,C 0,H 10) 31.98 -0.001066 5.11 37.09 + 70. D(H 11,C 1,C 0,C 9) 94.72 -0.000005 5.07 99.80 + 71. D(C 2,C 1,C 0,C 9) -148.60 -0.001357 4.88 -143.72 + 72. D(C 3,C 2,C 1,C 6) -114.16 -0.000670 2.85 -111.31 + 73. D(C 3,C 2,C 1,C 0) 12.46 0.000008 2.73 15.19 + 74. D(H 12,C 2,C 1,C 6) 64.02 -0.000552 2.57 66.59 + 75. D(C 3,C 2,C 1,H 11) 131.09 0.000066 2.33 133.42 + 76. D(H 12,C 2,C 1,C 0) -169.35 0.000126 2.46 -166.90 + 77. D(H 13,C 3,C 2,H 12) -178.40 0.000099 0.07 -178.32 + 78. D(H 13,C 3,C 2,C 1) -0.27 0.000206 -0.21 -0.48 + 79. D(C 4,C 3,C 2,H 12) 1.24 0.000089 0.07 1.31 + 80. D(C 4,C 3,C 2,C 1) 179.37 0.000196 -0.21 179.16 + 81. D(C 5,C 4,C 3,C 2) -179.72 0.000018 -0.01 -179.74 + 82. D(H 14,C 4,C 3,H 13) 179.85 -0.000017 0.05 179.90 + 83. D(H 14,C 4,C 3,C 2) 0.20 -0.000009 0.06 0.26 + 84. D(C 5,C 4,C 3,H 13) -0.07 0.000009 -0.02 -0.09 + 85. D(H 16,C 5,C 4,H 14) 179.98 0.000003 -0.04 179.94 + 86. D(H 16,C 5,C 4,C 3) -0.11 -0.000024 0.03 -0.07 + 87. D(H 15,C 5,C 4,H 14) -0.09 -0.000010 -0.02 -0.12 + 88. D(H 15,C 5,C 4,C 3) 179.82 -0.000037 0.05 179.88 + 89. D(H 17,C 6,C 1,H 11) 56.23 -0.000728 -2.94 53.29 + 90. D(H 17,C 6,C 1,C 2) -57.34 0.000977 -3.26 -60.59 + 91. D(H 17,C 6,C 1,C 0) 173.26 -0.000145 -2.47 170.78 + 92. D(C 7,C 6,C 1,H 11) -67.19 -0.000625 -3.29 -70.48 + 93. D(C 7,C 6,C 1,C 2) 179.23 0.001079 -3.60 175.63 + 94. D(C 7,C 6,C 1,C 0) 49.83 -0.000043 -2.82 47.01 + 95. D(C 8,C 7,C 6,H 18) 64.43 0.000957 -2.61 61.82 + 96. D(C 8,C 7,C 6,H 17) 179.67 -0.001148 -2.04 177.63 + 97. D(C 8,C 7,C 6,C 1) -56.42 -0.000168 -2.39 -58.81 + 98. D(H 19,C 7,C 6,H 18) -57.55 0.001397 -2.54 -60.10 + 99. D(H 19,C 7,C 6,H 17) 57.69 -0.000708 -1.97 55.72 + 100. D(H 19,C 7,C 6,C 1) -178.40 0.000272 -2.33 -180.73 + 101. D(H 21,C 8,C 7,H 20) 145.17 -0.001392 7.04 152.20 + 102. D(H 21,C 8,C 7,H 19) 29.52 -0.000729 6.53 36.05 + 103. D(H 21,C 8,C 7,C 6) -92.52 -0.000419 6.55 -85.97 + 104. D(C 9,C 8,C 7,H 20) -90.66 -0.001379 6.72 -83.94 + 105. D(C 9,C 8,C 7,H 19) 153.70 -0.000716 6.21 159.90 + 106. D(C 9,C 8,C 7,C 6) 31.66 -0.000406 6.23 37.89 + 107. D(H 23,C 9,C 8,H 21) -58.78 0.000702 -6.07 -64.85 + 108. D(H 23,C 9,C 8,C 7) 175.95 0.000112 -5.49 170.46 + 109. D(C 0,C 9,C 8,H 22) -124.48 0.000992 -5.79 -130.27 + 110. D(C 0,C 9,C 8,H 21) 122.62 0.000689 -6.02 116.61 + 111. D(C 0,C 9,C 8,C 7) -2.65 0.000099 -5.43 -8.08 + 112. D(H 23,C 9,C 0,H 10) -1.57 -0.000203 -0.26 -1.83 + 113. D(H 23,C 9,C 0,C 1) 179.03 0.000110 0.04 179.07 + 114. D(C 8,C 9,C 0,H 10) 177.00 -0.000188 -0.31 176.70 + 115. D(C 8,C 9,C 0,C 1) -2.40 0.000125 -0.00 -2.40 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.476 %) +Internal coordinates : 0.000 s ( 0.562 %) +B/P matrices and projection : 0.001 s (27.173 %) +Hessian update/contruction : 0.000 s ( 6.507 %) +Making the step : 0.002 s (51.102 %) +Converting the step to Cartesian: 0.000 s ( 2.637 %) +Storing new data : 0.000 s ( 0.540 %) +Checking convergence : 0.000 s ( 0.713 %) +Final printing : 0.000 s (10.268 %) +Total time : 0.005 s + +Time for energy+gradient : 6.553 s +Time for complete geometry iter : 7.111 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 7 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.648232 -1.006259 0.915862 + C 0.312931 -0.764702 -0.534075 + C -1.129574 -0.424771 -0.799791 + C -2.058825 -0.041429 0.105583 + C -3.434792 0.288229 -0.234208 + C -4.380223 0.678032 0.648000 + C 1.247128 0.297129 -1.141236 + C 2.712899 0.033579 -0.794257 + C 2.943851 0.011600 0.725362 + C 1.815324 -0.636685 1.478020 + H -0.117746 -1.526198 1.514379 + H 0.491337 -1.719961 -1.093052 + H -1.425511 -0.470953 -1.864921 + H -1.775136 0.037699 1.168965 + H -3.709469 0.207857 -1.301577 + H -5.406451 0.917094 0.333872 + H -4.163157 0.774530 1.724474 + H 1.108189 0.351200 -2.241463 + H 0.944433 1.296984 -0.756599 + H 3.354872 0.810969 -1.258343 + H 3.035745 -0.938798 -1.225176 + H 3.120091 1.039236 1.122390 + H 3.887338 -0.532828 0.956400 + H 1.978513 -0.835645 2.551388 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 1.224981 -1.901553 1.730728 + 1 C 6.0000 0 12.011 0.591354 -1.445078 -1.009255 + 2 C 6.0000 0 12.011 -2.134586 -0.802702 -1.511386 + 3 C 6.0000 0 12.011 -3.890616 -0.078290 0.199523 + 4 C 6.0000 0 12.011 -6.490816 0.544675 -0.442589 + 5 C 6.0000 0 12.011 -8.277423 1.281295 1.224542 + 6 C 6.0000 0 12.011 2.356731 0.561492 -2.156623 + 7 C 6.0000 0 12.011 5.126637 0.063454 -1.500928 + 8 C 6.0000 0 12.011 5.563071 0.021921 1.370736 + 9 C 6.0000 0 12.011 3.430465 -1.203161 2.793053 + 10 H 1.0000 0 1.008 -0.222508 -2.884097 2.861761 + 11 H 1.0000 0 1.008 0.928492 -3.250255 -2.065570 + 12 H 1.0000 0 1.008 -2.693825 -0.889971 -3.524190 + 13 H 1.0000 0 1.008 -3.354521 0.071240 2.209025 + 14 H 1.0000 0 1.008 -7.009881 0.392793 -2.459623 + 15 H 1.0000 0 1.008 -10.216713 1.733056 0.630926 + 16 H 1.0000 0 1.008 -7.867226 1.463650 3.258783 + 17 H 1.0000 0 1.008 2.094174 0.663671 -4.235751 + 18 H 1.0000 0 1.008 1.784720 2.450944 -1.429765 + 19 H 1.0000 0 1.008 6.339789 1.532509 -2.377923 + 20 H 1.0000 0 1.008 5.736726 -1.774070 -2.315248 + 21 H 1.0000 0 1.008 5.896117 1.963871 2.121010 + 22 H 1.0000 0 1.008 7.346003 -1.006899 1.807334 + 23 H 1.0000 0 1.008 3.738848 -1.579140 4.821424 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.507677719010 0.00000000 0.00000000 + C 2 1 0 1.505649285070 114.76905032 0.00000000 + C 3 2 1 1.352834224615 127.15351235 15.16886289 + C 4 3 2 1.455134665009 123.87898903 179.15665140 + C 5 4 3 1.350583877175 125.08470679 180.26249000 + C 2 1 3 1.539107940853 110.78895442 126.49185010 + C 7 2 1 1.529162534540 111.92512435 46.99506870 + C 8 7 2 1.537225929166 111.76397360 301.26123814 + C 1 2 3 1.347111324734 123.37012978 216.28064612 + H 1 2 3 1.102398732620 116.30620455 37.11717198 + H 2 1 3 1.121072707836 107.91476598 243.48408208 + H 3 2 1 1.106441906637 114.62746594 193.07723943 + H 4 3 2 1.103414556478 119.25395216 359.52219076 + H 5 4 3 1.105071428865 116.36608651 0.25616334 + H 6 5 4 1.099531978799 121.97059292 179.87811312 + H 6 5 4 1.102372927589 121.68734541 359.92967914 + H 7 2 1 1.110282776297 110.39918695 170.76740767 + H 7 2 1 1.113229939576 108.55994375 285.77099251 + H 8 7 2 1.109882781660 109.80617287 179.33329988 + H 8 7 2 1.111501851980 109.95145675 62.56859314 + H 9 8 7 1.115673304242 111.24469417 274.03678368 + H 9 8 7 1.113529720403 109.83985929 159.38803713 + H 10 1 2 1.103782038950 118.97611238 179.06148995 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.849097987143 0.00000000 0.00000000 + C 2 1 0 2.845264802516 114.76905032 0.00000000 + C 3 2 1 2.556486189118 127.15351235 15.16886289 + C 4 3 2 2.749806004841 123.87898903 179.15665140 + C 5 4 3 2.552233648751 125.08470679 180.26249000 + C 2 1 3 2.908492498756 110.78895442 126.49185010 + C 7 2 1 2.889698404534 111.92512435 46.99506870 + C 8 7 2 2.904936012087 111.76397360 301.26123814 + C 1 2 3 2.545671475651 123.37012978 216.28064612 + H 1 2 3 2.083231695033 116.30620455 37.11717198 + H 2 1 3 2.118520394023 107.91476598 243.48408208 + H 3 2 1 2.090872186638 114.62746594 193.07723943 + H 4 3 2 2.085151323925 119.25395216 359.52219076 + H 5 4 3 2.088282358977 116.36608651 0.25616334 + H 6 5 4 2.077814315418 121.97059292 179.87811312 + H 6 5 4 2.083182930593 121.68734541 359.92967914 + H 7 2 1 2.098130378412 110.39918695 170.76740767 + H 7 2 1 2.103699709881 108.55994375 285.77099251 + H 8 7 2 2.097374498091 109.80617287 179.33329988 + H 8 7 2 2.100434097588 109.95145675 62.56859314 + H 9 8 7 2.108316999944 111.24469417 274.03678368 + H 9 8 7 2.104266213543 109.83985929 159.38803713 + H 10 1 2 2.085845765158 118.97611238 179.06148995 + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 24 +Number of basis functions ... 210 +Number of shells ... 102 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 644 + # of shells in Aux-J ... 220 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 5253 +Shell pairs after pre-screening ... 4608 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 11520 + la=0 lb=0: 1540 shell pairs + la=1 lb=0: 1729 shell pairs + la=1 lb=1: 513 shell pairs + la=2 lb=0: 499 shell pairs + la=2 lb=1: 283 shell pairs + la=2 lb=2: 44 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.51 + MB left = 4086.49 + MB needed = 0.68 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 485.854813531273 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.242e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.006 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 104771 +Total number of batches ... 1649 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4365 +Grids setup in 0.4 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.6 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 27.5 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 12.4 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -388.6182942206187931 0.00e+00 1.07e-03 1.11e-02 4.11e-02 0.700 0.2 + 2 -388.6212709258016389 -2.98e-03 1.01e-03 1.01e-02 3.19e-02 0.700 0.2 + ***Turning on AO-DIIS*** + 3 -388.6235784924337509 -2.31e-03 7.92e-04 7.61e-03 2.31e-02 0.700 0.2 + 4 -388.6252201204496828 -1.64e-03 1.96e-03 1.82e-02 1.65e-02 0.000 0.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -388.6290649947782754 -3.84e-03 8.30e-05 6.39e-04 4.14e-04 0.2 + *** Restarting incremental Fock matrix formation *** + 6 -388.6290675713148062 -2.58e-06 7.19e-05 6.10e-04 1.74e-04 0.2 + 7 -388.6290681932103439 -6.22e-07 3.10e-05 2.63e-04 5.09e-05 0.1 + 8 -388.6290680569865685 1.36e-07 2.28e-05 1.87e-04 1.14e-04 0.1 + 9 -388.6290682484547574 -1.91e-07 1.62e-05 1.23e-04 3.19e-05 0.2 + 10 -388.6290682125323315 3.59e-08 1.07e-05 7.08e-05 3.97e-05 0.1 + 11 -388.6290682665751888 -5.40e-08 5.87e-06 7.73e-05 1.03e-05 0.1 + 12 -388.6290682606131099 5.96e-09 4.14e-06 5.00e-05 2.05e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 12 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -388.62906827143917 Eh -10575.13458 eV + +Components: +Nuclear Repulsion : 485.85481353127255 Eh 13220.78161 eV +Electronic Energy : -874.48388180271172 Eh -23795.91618 eV +One Electron Energy: -1485.89556572125412 Eh -40433.27393 eV +Two Electron Energy: 611.41168391854239 Eh 16637.35775 eV + +Virial components: +Potential Energy : -772.57597912813276 Eh -21022.86117 eV +Kinetic Energy : 383.94691085669365 Eh 10447.72660 eV +Virial Ratio : 2.01219480423556 + +DFT components: +N(Alpha) : 37.000005823090 electrons +N(Beta) : 37.000005823090 electrons +N(Total) : 74.000011646180 electrons +E(X) : -56.331350158277 Eh +E(C) : -2.427497993127 Eh +E(XC) : -58.758848151405 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -5.9621e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 5.0031e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 4.1378e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 4.1379e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.0480e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.3780e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 2 sec +Finished LeanSCF after 2.8 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 13.4 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.023080055 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.652148326372 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) +XC gradient ... done ( 0.7 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000000247 -0.000262923 0.000304569 + 2 C : -0.000042020 -0.000166738 -0.000161628 + 3 C : -0.000231268 -0.000102945 -0.000255878 + 4 C : -0.000368644 0.000027619 0.000031876 + 5 C : -0.000322256 0.000072626 -0.000035805 + 6 C : -0.000305705 0.000102649 0.000120544 + 7 C : 0.000140600 0.000170862 -0.000341641 + 8 C : 0.000372708 0.000089369 -0.000201724 + 9 C : 0.000388554 0.000087971 0.000171163 + 10 C : 0.000251002 -0.000107316 0.000447435 + 11 H : -0.000005938 -0.000098037 0.000114835 + 12 H : -0.000028912 -0.000089578 -0.000065664 + 13 H : -0.000062251 -0.000023245 -0.000090546 + 14 H : -0.000101321 0.000021314 0.000039951 + 15 H : -0.000073082 0.000016354 -0.000013087 + 16 H : -0.000055698 0.000018351 0.000013260 + 17 H : -0.000069802 0.000025137 0.000031478 + 18 H : 0.000036393 0.000048389 -0.000135758 + 19 H : 0.000044734 0.000098050 -0.000076918 + 20 H : 0.000092662 0.000050935 -0.000062335 + 21 H : 0.000107922 -0.000003743 -0.000069290 + 22 H : 0.000094312 0.000052015 0.000060082 + 23 H : 0.000105019 -0.000001370 0.000045549 + 24 H : 0.000032745 -0.000025746 0.000129534 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Norm of the Dispersion gradient ... 0.0013132219 +RMS gradient ... 0.0001547647 +MAX gradient ... 0.0004474346 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.001471259 0.000195430 0.001164696 + 2 C : 0.002307320 0.003466766 0.001737063 + 3 C : -0.001097980 -0.000211644 0.002318456 + 4 C : 0.002378651 -0.001087350 -0.001097755 + 5 C : -0.001195241 0.000229073 0.001150312 + 6 C : 0.001796386 -0.000906251 -0.002834997 + 7 C : -0.001170364 -0.004530899 0.003216601 + 8 C : -0.002110857 -0.001844756 -0.001303045 + 9 C : -0.001793835 0.000218155 -0.000584920 + 10 C : -0.000290651 0.000852226 -0.002139330 + 11 H : -0.000641971 -0.000005867 -0.001529863 + 12 H : -0.001420307 -0.000294308 -0.000933280 + 13 H : 0.000513091 0.000128166 -0.000079597 + 14 H : 0.000097482 0.000127381 -0.001020623 + 15 H : -0.000541415 0.000228618 0.000603552 + 16 H : 0.000391593 0.000067421 0.001040480 + 17 H : -0.001038348 0.000234579 -0.000211832 + 18 H : 0.000057568 0.001293668 0.000250965 + 19 H : -0.000071835 0.000862689 -0.001363345 + 20 H : -0.000433339 0.000921342 0.000641937 + 21 H : 0.001361758 0.000408979 0.000581856 + 22 H : 0.001537564 -0.000207212 0.000526324 + 23 H : 0.000066045 -0.000472937 -0.000052695 + 24 H : -0.000172572 0.000326731 -0.000080961 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0001027131 -0.0004286869 0.0000629530 + +Norm of the Cartesian gradient ... 0.0112116400 +RMS gradient ... 0.0013213044 +MAX gradient ... 0.0045308990 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.981 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.044 sec ( 4.5%) +RI-J Coulomb gradient .... 0.235 sec ( 23.9%) +XC gradient .... 0.661 sec ( 67.3%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.1 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 24 +Number of internal coordinates .... 115 +Current Energy .... -388.652148326 Eh +Current gradient norm .... 0.011211640 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.675 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.922937974 +Lowest eigenvalues of augmented Hessian: + -0.000888949 0.003168616 0.013830381 0.016944332 0.020634302 +Length of the computed step .... 0.417090533 +The final length of the internal step .... 0.417090533 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0388938928 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.1054227912 RMS(Int)= 0.0386839724 + Iter 5: RMS(Cart)= 0.0000008419 RMS(Int)= 0.0000006113 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000521797 +Previously predicted energy change .... -0.000908927 +Actually observed energy change .... -0.001009662 +Ratio of predicted to observed change .... 1.110829220 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0010096623 0.0000050000 NO + RMS gradient 0.0007883769 0.0001000000 NO + MAX gradient 0.0033563321 0.0003000000 NO + RMS step 0.0388938928 0.0020000000 NO + MAX step 0.1273140377 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0055 Max(Angles) 0.84 + Max(Dihed) 7.29 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.5077 -0.001733 -0.0004 1.5073 + 2. B(C 2,C 1) 1.5056 -0.001499 0.0020 1.5077 + 3. B(C 3,C 2) 1.3528 -0.003180 -0.0003 1.3526 + 4. B(C 4,C 3) 1.4551 0.000574 0.0008 1.4560 + 5. B(C 5,C 4) 1.3506 -0.002281 0.0002 1.3508 + 6. B(C 6,C 1) 1.5391 -0.003356 0.0045 1.5437 + 7. B(C 7,C 6) 1.5292 -0.001110 0.0020 1.5312 + 8. B(C 8,C 7) 1.5372 -0.000961 -0.0055 1.5317 + 9. B(C 9,C 8) 1.5034 -0.001183 0.0009 1.5043 + 10. B(C 9,C 0) 1.3471 -0.001284 0.0008 1.3479 + 11. B(H 10,C 0) 1.1024 -0.000383 0.0004 1.1028 + 12. B(H 11,C 1) 1.1211 0.000490 -0.0013 1.1198 + 13. B(H 12,C 2) 1.1064 -0.000067 -0.0001 1.1063 + 14. B(H 13,C 3) 1.1034 -0.000947 0.0003 1.1038 + 15. B(H 14,C 4) 1.1051 -0.000469 -0.0001 1.1050 + 16. B(H 15,C 5) 1.0995 -0.000650 0.0002 1.0998 + 17. B(H 16,C 5) 1.1024 -0.000386 -0.0001 1.1023 + 18. B(H 17,C 6) 1.1103 -0.000192 -0.0006 1.1096 + 19. B(H 18,C 6) 1.1132 0.000324 -0.0006 1.1127 + 20. B(H 19,C 7) 1.1099 0.000127 -0.0000 1.1099 + 21. B(H 20,C 7) 1.1115 -0.000187 0.0005 1.1120 + 22. B(H 21,C 8) 1.1157 0.000237 0.0007 1.1164 + 23. B(H 22,C 8) 1.1135 0.000277 -0.0004 1.1131 + 24. B(H 23,C 9) 1.1038 -0.000165 -0.0001 1.1037 + 25. A(C 1,C 0,H 10) 116.31 -0.001623 -0.16 116.15 + 26. A(C 1,C 0,C 9) 123.37 -0.000106 0.32 123.69 + 27. A(C 9,C 0,H 10) 120.32 0.001725 -0.16 120.16 + 28. A(C 0,C 1,H 11) 107.91 0.000522 -0.29 107.62 + 29. A(C 0,C 1,C 2) 114.77 0.000312 -0.58 114.19 + 30. A(C 2,C 1,C 6) 110.86 0.000214 -0.61 110.25 + 31. A(C 6,C 1,H 11) 107.13 0.000256 0.37 107.50 + 32. A(C 2,C 1,H 11) 104.88 -0.001430 0.78 105.66 + 33. A(C 0,C 1,C 6) 110.79 0.000060 0.38 111.17 + 34. A(C 3,C 2,H 12) 118.19 -0.000052 0.19 118.37 + 35. A(C 1,C 2,H 12) 114.63 -0.000999 0.40 115.02 + 36. A(C 1,C 2,C 3) 127.15 0.001055 -0.59 126.56 + 37. A(C 2,C 3,C 4) 123.88 -0.000348 0.08 123.96 + 38. A(C 4,C 3,H 13) 116.87 0.000474 0.11 116.98 + 39. A(C 2,C 3,H 13) 119.25 -0.000125 -0.19 119.06 + 40. A(C 5,C 4,H 14) 118.55 -0.001132 0.20 118.75 + 41. A(C 3,C 4,H 14) 116.37 0.000340 0.05 116.41 + 42. A(C 3,C 4,C 5) 125.08 0.000792 -0.25 124.83 + 43. A(H 15,C 5,H 16) 116.34 -0.001334 0.29 116.63 + 44. A(C 4,C 5,H 16) 121.69 0.000773 -0.12 121.57 + 45. A(C 4,C 5,H 15) 121.97 0.000560 -0.17 121.80 + 46. A(C 1,C 6,C 7) 111.93 0.000306 -0.36 111.56 + 47. A(C 7,C 6,H 18) 109.70 0.000523 -0.45 109.25 + 48. A(C 1,C 6,H 18) 108.56 0.000341 -0.04 108.52 + 49. A(C 7,C 6,H 17) 110.68 -0.000354 0.61 111.29 + 50. A(C 1,C 6,H 17) 110.40 0.000337 -0.58 109.82 + 51. A(H 17,C 6,H 18) 105.34 -0.001223 0.84 106.18 + 52. A(C 6,C 7,H 19) 109.81 -0.000087 0.41 110.22 + 53. A(C 8,C 7,H 20) 109.09 -0.000881 0.07 109.16 + 54. A(C 6,C 7,H 20) 109.95 0.001061 -0.38 109.57 + 55. A(C 8,C 7,H 19) 109.66 -0.000372 0.44 110.11 + 56. A(C 6,C 7,C 8) 111.76 0.000031 -0.75 111.02 + 57. A(H 19,C 7,H 20) 106.42 0.000251 0.24 106.65 + 58. A(H 21,C 8,H 22) 104.04 0.000144 0.13 104.17 + 59. A(C 7,C 8,C 9) 112.85 -0.000830 -0.48 112.37 + 60. A(C 9,C 8,H 22) 108.74 -0.000361 0.50 109.24 + 61. A(C 7,C 8,H 22) 109.84 0.000092 0.42 110.26 + 62. A(C 9,C 8,H 21) 109.73 0.000204 -0.00 109.73 + 63. A(C 7,C 8,H 21) 111.24 0.000809 -0.49 110.75 + 64. A(C 0,C 9,C 8) 124.04 0.000409 -0.29 123.74 + 65. A(C 8,C 9,H 23) 116.97 -0.000183 0.22 117.19 + 66. A(C 0,C 9,H 23) 118.98 -0.000226 0.07 119.05 + 67. D(C 6,C 1,C 0,H 10) 163.61 0.000164 3.30 166.91 + 68. D(C 6,C 1,C 0,C 9) -17.23 -0.000076 3.14 -14.09 + 69. D(C 2,C 1,C 0,H 10) 37.12 -0.000435 4.26 41.38 + 70. D(H 11,C 1,C 0,C 9) 99.76 0.000575 3.65 103.41 + 71. D(C 2,C 1,C 0,C 9) -143.72 -0.000675 4.10 -139.62 + 72. D(C 3,C 2,C 1,C 6) -111.28 -0.000413 2.56 -108.73 + 73. D(C 3,C 2,C 1,C 0) 15.17 0.000108 2.10 17.27 + 74. D(H 12,C 2,C 1,C 6) 66.62 -0.000291 2.16 68.79 + 75. D(C 3,C 2,C 1,H 11) 133.41 -0.000032 1.99 135.40 + 76. D(H 12,C 2,C 1,C 0) -166.92 0.000229 1.71 -165.22 + 77. D(H 13,C 3,C 2,H 12) -178.32 0.000206 -0.19 -178.51 + 78. D(H 13,C 3,C 2,C 1) -0.48 0.000315 -0.59 -1.07 + 79. D(C 4,C 3,C 2,H 12) 1.31 0.000211 -0.20 1.11 + 80. D(C 4,C 3,C 2,C 1) 179.16 0.000320 -0.60 178.56 + 81. D(C 5,C 4,C 3,C 2) -179.74 -0.000002 0.05 -179.69 + 82. D(H 14,C 4,C 3,H 13) 179.90 -0.000008 0.08 179.98 + 83. D(H 14,C 4,C 3,C 2) 0.26 -0.000010 0.09 0.34 + 84. D(C 5,C 4,C 3,H 13) -0.10 0.000001 0.04 -0.06 + 85. D(H 16,C 5,C 4,H 14) 179.94 -0.000015 0.01 179.94 + 86. D(H 16,C 5,C 4,C 3) -0.07 -0.000024 0.04 -0.03 + 87. D(H 15,C 5,C 4,H 14) -0.12 -0.000017 0.01 -0.11 + 88. D(H 15,C 5,C 4,C 3) 179.88 -0.000025 0.05 179.93 + 89. D(H 17,C 6,C 1,H 11) 53.29 -0.000611 -2.19 51.10 + 90. D(H 17,C 6,C 1,C 2) -60.60 0.000831 -3.01 -63.61 + 91. D(H 17,C 6,C 1,C 0) 170.77 0.000198 -2.08 168.68 + 92. D(C 7,C 6,C 1,H 11) -70.48 -0.000620 -2.32 -72.80 + 93. D(C 7,C 6,C 1,C 2) 175.62 0.000823 -3.14 172.48 + 94. D(C 7,C 6,C 1,C 0) 47.00 0.000190 -2.21 44.78 + 95. D(C 8,C 7,C 6,H 18) 61.83 0.000610 -2.87 58.96 + 96. D(C 8,C 7,C 6,H 17) 177.65 -0.000773 -1.72 175.93 + 97. D(C 8,C 7,C 6,C 1) -58.74 -0.000375 -2.26 -61.00 + 98. D(H 19,C 7,C 6,H 18) -60.10 0.001121 -3.23 -63.33 + 99. D(H 19,C 7,C 6,H 17) 55.72 -0.000262 -2.09 53.63 + 100. D(H 19,C 7,C 6,C 1) 179.33 0.000136 -2.62 176.71 + 101. D(H 21,C 8,C 7,H 20) 152.23 -0.001132 7.29 159.53 + 102. D(H 21,C 8,C 7,H 19) 36.05 -0.000724 6.72 42.77 + 103. D(H 21,C 8,C 7,C 6) -85.96 -0.000377 6.37 -79.60 + 104. D(C 9,C 8,C 7,H 20) -83.93 -0.000865 6.55 -77.38 + 105. D(C 9,C 8,C 7,H 19) 159.89 -0.000457 5.97 165.86 + 106. D(C 9,C 8,C 7,C 6) 37.88 -0.000110 5.62 43.50 + 107. D(H 23,C 9,C 8,H 21) -64.85 0.000512 -5.72 -70.57 + 108. D(H 23,C 9,C 8,C 7) 170.48 -0.000096 -4.72 165.76 + 109. D(C 0,C 9,C 8,H 22) -130.21 0.000596 -5.55 -135.76 + 110. D(C 0,C 9,C 8,H 21) 116.59 0.000512 -5.96 110.63 + 111. D(C 0,C 9,C 8,C 7) -8.08 -0.000096 -4.96 -13.04 + 112. D(H 23,C 9,C 0,H 10) -1.81 -0.000243 -0.02 -1.83 + 113. D(H 23,C 9,C 0,C 1) 179.06 0.000033 0.14 179.20 + 114. D(C 8,C 9,C 0,H 10) 176.73 -0.000243 0.22 176.95 + 115. D(C 8,C 9,C 0,C 1) -2.40 0.000034 0.38 -2.02 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.645 %) +Internal coordinates : 0.000 s ( 0.738 %) +B/P matrices and projection : 0.001 s (39.305 %) +Hessian update/contruction : 0.000 s ( 9.742 %) +Making the step : 0.001 s (30.885 %) +Converting the step to Cartesian: 0.000 s ( 3.811 %) +Storing new data : 0.000 s ( 0.830 %) +Checking convergence : 0.000 s ( 1.199 %) +Final printing : 0.000 s (12.846 %) +Total time : 0.003 s + +Time for energy+gradient : 6.339 s +Time for complete geometry iter : 6.929 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 8 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.646980 -1.081445 0.868136 + C 0.318427 -0.810896 -0.578108 + C -1.125090 -0.454804 -0.828283 + C -2.025829 -0.046577 0.094476 + C -3.402242 0.312640 -0.215874 + C -4.314227 0.727926 0.689885 + C 1.246760 0.273431 -1.165778 + C 2.706606 0.037389 -0.768785 + C 2.873009 0.083752 0.752858 + C 1.780425 -0.664135 1.466741 + H -0.094927 -1.669324 1.433923 + H 0.499959 -1.756242 -1.150250 + H -1.442437 -0.503809 -1.886951 + H -1.714174 0.030324 1.150526 + H -3.704090 0.232633 -1.275798 + H -5.342507 0.988223 0.399455 + H -4.063610 0.823593 1.759066 + H 1.130001 0.313203 -2.268537 + H 0.918181 1.265060 -0.782716 + H 3.362346 0.793233 -1.248894 + H 3.039084 -0.955821 -1.142460 + H 2.908184 1.138918 1.115792 + H 3.860078 -0.338533 1.046857 + H 1.939089 -0.892833 2.534719 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 1.222615 -2.043635 1.640539 + 1 C 6.0000 0 12.011 0.601739 -1.532371 -1.092467 + 2 C 6.0000 0 12.011 -2.126112 -0.859456 -1.565229 + 3 C 6.0000 0 12.011 -3.828261 -0.088018 0.178533 + 4 C 6.0000 0 12.011 -6.429305 0.590805 -0.407943 + 5 C 6.0000 0 12.011 -8.152707 1.375581 1.303694 + 6 C 6.0000 0 12.011 2.356035 0.516710 -2.203001 + 7 C 6.0000 0 12.011 5.114744 0.070655 -1.452793 + 8 C 6.0000 0 12.011 5.429200 0.158269 1.422696 + 9 C 6.0000 0 12.011 3.364516 -1.255033 2.771738 + 10 H 1.0000 0 1.008 -0.179385 -3.154565 2.709722 + 11 H 1.0000 0 1.008 0.944785 -3.318816 -2.173658 + 12 H 1.0000 0 1.008 -2.725811 -0.952062 -3.565820 + 13 H 1.0000 0 1.008 -3.239319 0.057304 2.174180 + 14 H 1.0000 0 1.008 -6.999715 0.439612 -2.410910 + 15 H 1.0000 0 1.008 -10.095874 1.867472 0.754860 + 16 H 1.0000 0 1.008 -7.679109 1.556365 3.324153 + 17 H 1.0000 0 1.008 2.135392 0.591867 -4.286914 + 18 H 1.0000 0 1.008 1.735110 2.390618 -1.479120 + 19 H 1.0000 0 1.008 6.353914 1.498993 -2.360067 + 20 H 1.0000 0 1.008 5.743036 -1.806239 -2.158937 + 21 H 1.0000 0 1.008 5.495672 2.152244 2.108541 + 22 H 1.0000 0 1.008 7.294490 -0.639734 1.978273 + 23 H 1.0000 0 1.008 3.664347 -1.687209 4.789924 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.507569594955 0.00000000 0.00000000 + C 2 1 0 1.507689657433 114.21914746 0.00000000 + C 3 2 1 1.352576780567 126.56100362 17.26008745 + C 4 3 2 1.455976134915 123.95872847 178.55363337 + C 5 4 3 1.350769501334 124.83294270 180.31120935 + C 2 1 3 1.543672146527 111.11287789 125.53601126 + C 7 2 1 1.531165989609 111.49237124 44.77773864 + C 8 7 2 1.531416470906 110.88857156 299.06302665 + C 1 2 3 1.348025788555 123.62022589 220.38548129 + H 1 2 3 1.102788419460 116.18248926 41.37975119 + H 2 1 3 1.119812103587 107.65669187 243.02095474 + H 3 2 1 1.106294444607 115.02244737 194.77185798 + H 4 3 2 1.103759984475 119.06020969 358.92708679 + H 5 4 3 1.104967669283 116.41362648 0.34273212 + H 6 5 4 1.099756512765 121.80052771 179.92567379 + H 6 5 4 1.102319630379 121.57226311 359.97368220 + H 7 2 1 1.109636200764 109.89114296 168.69094332 + H 7 2 1 1.112667749548 108.50368712 284.41918876 + H 8 7 2 1.109864979291 110.25295208 176.75801365 + H 8 7 2 1.112043502160 109.60990636 59.67040011 + H 9 8 7 1.116393011772 110.79702836 280.42032654 + H 9 8 7 1.113133015247 110.32233575 165.59477037 + H 10 1 2 1.103654781632 119.10651434 179.20784825 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.848893662292 0.00000000 0.00000000 + C 2 1 0 2.849120547493 114.21914746 0.00000000 + C 3 2 1 2.555999690373 126.56100362 17.26008745 + C 4 3 2 2.751396152514 123.95872847 178.55363337 + C 5 4 3 2.552584427575 124.83294270 180.31120935 + C 2 1 3 2.917117597498 111.11287789 125.53601126 + C 7 2 1 2.893484385936 111.49237124 44.77773864 + C 8 7 2 2.893957726988 110.88857156 299.06302665 + C 1 2 3 2.547399561833 123.62022589 220.38548129 + H 1 2 3 2.083968096439 116.18248926 41.37975119 + H 2 1 3 2.116138197229 107.65669187 243.02095474 + H 3 2 1 2.090593523785 115.02244737 194.77185798 + H 4 3 2 2.085804088239 119.06020969 358.92708679 + H 5 4 3 2.088086281782 116.41362648 0.34273212 + H 6 5 4 2.078238623122 121.80052771 179.92567379 + H 6 5 4 2.083082213462 121.57226311 359.97368220 + H 7 2 1 2.096908527729 109.89114296 168.69094332 + H 7 2 1 2.102637324692 108.50368712 284.41918876 + H 8 7 2 2.097340856490 110.25295208 176.75801365 + H 8 7 2 2.101457668090 109.60990636 59.67040011 + H 9 8 7 2.109677050072 110.79702836 280.42032654 + H 9 8 7 2.103516549443 110.32233575 165.59477037 + H 10 1 2 2.085605283677 119.10651434 179.20784825 + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 24 +Number of basis functions ... 210 +Number of shells ... 102 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 644 + # of shells in Aux-J ... 220 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 5253 +Shell pairs after pre-screening ... 4621 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 11547 + la=0 lb=0: 1540 shell pairs + la=1 lb=0: 1738 shell pairs + la=1 lb=1: 513 shell pairs + la=2 lb=0: 502 shell pairs + la=2 lb=1: 283 shell pairs + la=2 lb=2: 45 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.52 + MB left = 4086.48 + MB needed = 0.68 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 486.936163667613 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.466e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.006 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 104769 +Total number of batches ... 1650 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4365 +Grids setup in 0.5 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.6 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 27.5 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.5 sec +Maximum memory used throughout the entire GUESS-calculation: 12.4 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -388.6209354335613853 0.00e+00 9.55e-04 1.04e-02 3.75e-02 0.700 0.2 + 2 -388.6233180460618541 -2.38e-03 8.96e-04 9.48e-03 2.90e-02 0.700 0.2 + ***Turning on AO-DIIS*** + 3 -388.6251611799129932 -1.84e-03 7.04e-04 7.15e-03 2.11e-02 0.700 0.2 + 4 -388.6264714706707082 -1.31e-03 1.75e-03 1.71e-02 1.50e-02 0.000 0.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -388.6295397902148352 -3.07e-03 7.19e-05 5.01e-04 3.58e-04 0.2 + *** Restarting incremental Fock matrix formation *** + 6 -388.6295416786389296 -1.89e-06 6.18e-05 4.87e-04 1.45e-04 0.2 + 7 -388.6295421520565014 -4.73e-07 1.80e-05 1.64e-04 2.01e-05 0.1 + 8 -388.6295421268758901 2.52e-08 1.20e-05 8.60e-05 2.57e-05 0.1 + 9 -388.6295421795516631 -5.27e-08 7.58e-06 8.39e-05 1.94e-05 0.1 + 10 -388.6295421587833516 2.08e-08 5.54e-06 6.59e-05 4.66e-05 0.1 + 11 -388.6295421792860907 -2.05e-08 1.44e-06 9.30e-06 1.53e-06 0.2 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -388.62954218389063 Eh -10575.14747 eV + +Components: +Nuclear Repulsion : 486.93616366761250 Eh 13250.20664 eV +Electronic Energy : -875.56570585150314 Eh -23825.35411 eV +One Electron Energy: -1488.06716646840778 Eh -40492.36619 eV +Two Electron Energy: 612.50146061690464 Eh 16667.01208 eV + +Virial components: +Potential Energy : -772.57092004003255 Eh -21022.72351 eV +Kinetic Energy : 383.94137785614191 Eh 10447.57604 eV +Virial Ratio : 2.01221062536663 + +DFT components: +N(Alpha) : 37.000027484250 electrons +N(Beta) : 37.000027484250 electrons +N(Total) : 74.000054968500 electrons +E(X) : -56.330033174571 Eh +E(C) : -2.427559826449 Eh +E(XC) : -58.757593001020 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 2.0503e-08 Tolerance : 1.0000e-08 + Last MAX-Density change ... 9.2975e-06 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.4368e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 3.5792e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.5275e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 6.1982e-06 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 2 sec +Finished LeanSCF after 2.4 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 13.4 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.023167785 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.652709968821 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) +XC gradient ... done ( 0.7 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000004888 -0.000284823 0.000291302 + 2 C : -0.000037876 -0.000177829 -0.000172431 + 3 C : -0.000238497 -0.000108988 -0.000265526 + 4 C : -0.000379780 0.000030750 0.000030017 + 5 C : -0.000326191 0.000078939 -0.000030659 + 6 C : -0.000301952 0.000110306 0.000127131 + 7 C : 0.000149026 0.000167157 -0.000344998 + 8 C : 0.000377385 0.000093771 -0.000191814 + 9 C : 0.000381123 0.000111614 0.000181094 + 10 C : 0.000256364 -0.000112118 0.000449393 + 11 H : -0.000006154 -0.000107603 0.000110581 + 12 H : -0.000027408 -0.000092163 -0.000069240 + 13 H : -0.000063811 -0.000024285 -0.000091983 + 14 H : -0.000105777 0.000021470 0.000040119 + 15 H : -0.000073211 0.000017735 -0.000011988 + 16 H : -0.000054767 0.000019716 0.000014588 + 17 H : -0.000069165 0.000027023 0.000033150 + 18 H : 0.000038086 0.000046954 -0.000137749 + 19 H : 0.000047995 0.000095382 -0.000079288 + 20 H : 0.000094355 0.000051124 -0.000061081 + 21 H : 0.000107879 -0.000001132 -0.000063178 + 22 H : 0.000092054 0.000058804 0.000062430 + 23 H : 0.000102640 0.000006854 0.000049196 + 24 H : 0.000032793 -0.000028658 0.000130936 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Norm of the Dispersion gradient ... 0.0013321091 +RMS gradient ... 0.0001569906 +MAX gradient ... 0.0004493935 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000218386 0.000275992 0.000111984 + 2 C : 0.002542149 0.000954344 0.001445710 + 3 C : -0.001731517 0.001029976 0.002323982 + 4 C : 0.003060387 -0.001183365 -0.000827616 + 5 C : -0.001947691 0.000461463 0.000351426 + 6 C : 0.001793131 -0.000862817 -0.002017073 + 7 C : -0.001567852 -0.001522777 0.001412293 + 8 C : -0.000391138 -0.001366183 0.001079913 + 9 C : -0.002607227 -0.000232437 -0.002060296 + 10 C : 0.000391410 0.000639779 -0.001637052 + 11 H : -0.000468135 -0.000130182 -0.001284975 + 12 H : -0.000983153 -0.000343085 -0.000250069 + 13 H : 0.000340993 0.000048226 -0.000051249 + 14 H : 0.000282516 0.000021620 -0.000904098 + 15 H : -0.000421249 0.000207302 0.000568489 + 16 H : 0.000359538 -0.000006646 0.000601987 + 17 H : -0.000741125 0.000184807 -0.000189532 + 18 H : -0.000362936 0.000273497 0.000335119 + 19 H : 0.000439831 0.000460367 -0.000254885 + 20 H : -0.000200899 0.000511395 0.000310893 + 21 H : 0.000482351 0.000109869 0.000416983 + 22 H : 0.001158655 0.000192857 0.000459570 + 23 H : 0.000342739 0.000057702 0.000159270 + 24 H : 0.000010837 0.000218297 -0.000100773 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0002152537 -0.0000303947 -0.0002624825 + +Norm of the Cartesian gradient ... 0.0087220619 +RMS gradient ... 0.0010279049 +MAX gradient ... 0.0030603866 + +------- +TIMINGS +------- + +Total SCF gradient time .... 1.039 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.050 sec ( 4.8%) +RI-J Coulomb gradient .... 0.220 sec ( 21.2%) +XC gradient .... 0.726 sec ( 69.9%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.1 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 24 +Number of internal coordinates .... 115 +Current Energy .... -388.652709969 Eh +Current gradient norm .... 0.008722062 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.700 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.993272520 +Lowest eigenvalues of augmented Hessian: + -0.000192758 0.003161848 0.013830344 0.016860253 0.020122130 +Length of the computed step .... 0.116584585 +The final length of the internal step .... 0.116584585 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0108715686 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0278519462 RMS(Int)= 0.0108556615 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000097689 +Previously predicted energy change .... -0.000521797 +Actually observed energy change .... -0.000561642 +Ratio of predicted to observed change .... 1.076361553 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0005616424 0.0000050000 NO + RMS gradient 0.0006752253 0.0001000000 NO + MAX gradient 0.0035971297 0.0003000000 NO + RMS step 0.0108715686 0.0020000000 NO + MAX step 0.0409146011 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0044 Max(Angles) 0.50 + Max(Dihed) 2.34 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.5076 -0.002306 0.0023 1.5099 + 2. B(C 2,C 1) 1.5077 -0.000955 0.0011 1.5088 + 3. B(C 3,C 2) 1.3526 -0.003597 0.0018 1.3544 + 4. B(C 4,C 3) 1.4560 0.001047 -0.0009 1.4551 + 5. B(C 5,C 4) 1.3508 -0.002242 0.0013 1.3521 + 6. B(C 6,C 1) 1.5437 -0.002300 0.0044 1.5480 + 7. B(C 7,C 6) 1.5312 -0.000470 0.0012 1.5324 + 8. B(C 8,C 7) 1.5314 -0.002196 0.0007 1.5322 + 9. B(C 9,C 8) 1.5042 -0.001164 0.0013 1.5055 + 10. B(C 9,C 0) 1.3480 -0.000642 0.0005 1.3485 + 11. B(H 10,C 0) 1.1028 -0.000276 0.0003 1.1031 + 12. B(H 11,C 1) 1.1198 0.000258 -0.0008 1.1191 + 13. B(H 12,C 2) 1.1063 -0.000052 -0.0000 1.1062 + 14. B(H 13,C 3) 1.1038 -0.000784 0.0007 1.1045 + 15. B(H 14,C 4) 1.1050 -0.000445 0.0003 1.1053 + 16. B(H 15,C 5) 1.0998 -0.000496 0.0004 1.1002 + 17. B(H 16,C 5) 1.1023 -0.000337 0.0002 1.1025 + 18. B(H 17,C 6) 1.1096 -0.000284 -0.0000 1.1096 + 19. B(H 18,C 6) 1.1127 0.000191 -0.0005 1.1122 + 20. B(H 19,C 7) 1.1099 0.000096 -0.0001 1.1098 + 21. B(H 20,C 7) 1.1120 -0.000094 0.0003 1.1123 + 22. B(H 21,C 8) 1.1164 0.000372 -0.0003 1.1161 + 23. B(H 22,C 8) 1.1131 0.000322 -0.0006 1.1126 + 24. B(H 23,C 9) 1.1037 -0.000141 0.0000 1.1037 + 25. A(C 1,C 0,H 10) 116.18 -0.001151 0.19 116.38 + 26. A(C 1,C 0,C 9) 123.62 -0.000448 0.15 123.77 + 27. A(C 9,C 0,H 10) 120.19 0.001597 -0.35 119.84 + 28. A(C 0,C 1,H 11) 107.66 0.000160 -0.14 107.52 + 29. A(C 0,C 1,C 2) 114.22 0.000033 -0.16 114.06 + 30. A(C 2,C 1,C 6) 110.29 -0.000410 -0.10 110.19 + 31. A(C 6,C 1,H 11) 107.52 0.000499 -0.09 107.42 + 32. A(C 2,C 1,H 11) 105.65 -0.000643 0.50 106.15 + 33. A(C 0,C 1,C 6) 111.11 0.000362 0.00 111.11 + 34. A(C 3,C 2,H 12) 118.37 0.000225 -0.01 118.37 + 35. A(C 1,C 2,H 12) 115.02 -0.000418 0.19 115.21 + 36. A(C 1,C 2,C 3) 126.56 0.000195 -0.18 126.38 + 37. A(C 2,C 3,C 4) 123.96 -0.000344 0.07 124.02 + 38. A(C 4,C 3,H 13) 116.98 0.000670 -0.08 116.90 + 39. A(C 2,C 3,H 13) 119.06 -0.000326 0.01 119.07 + 40. A(C 5,C 4,H 14) 118.75 -0.000686 0.17 118.93 + 41. A(C 3,C 4,H 14) 116.41 0.000539 -0.08 116.34 + 42. A(C 3,C 4,C 5) 124.83 0.000147 -0.10 124.73 + 43. A(H 15,C 5,H 16) 116.63 -0.000836 0.26 116.89 + 44. A(C 4,C 5,H 16) 121.57 0.000647 -0.17 121.41 + 45. A(C 4,C 5,H 15) 121.80 0.000189 -0.10 121.70 + 46. A(C 1,C 6,C 7) 111.49 -0.000148 -0.12 111.37 + 47. A(C 7,C 6,H 18) 109.25 -0.000453 0.02 109.27 + 48. A(C 1,C 6,H 18) 108.50 0.000711 -0.20 108.30 + 49. A(C 7,C 6,H 17) 111.32 0.000234 0.09 111.40 + 50. A(C 1,C 6,H 17) 109.89 -0.000206 -0.15 109.74 + 51. A(H 17,C 6,H 18) 106.21 -0.000123 0.38 106.58 + 52. A(C 6,C 7,H 19) 110.25 0.000012 0.20 110.46 + 53. A(C 8,C 7,H 20) 109.17 -0.000507 0.04 109.21 + 54. A(C 6,C 7,H 20) 109.61 0.000619 -0.35 109.26 + 55. A(C 8,C 7,H 19) 110.18 -0.000208 0.27 110.45 + 56. A(C 6,C 7,C 8) 110.89 -0.000202 -0.14 110.75 + 57. A(H 19,C 7,H 20) 106.63 0.000306 -0.04 106.60 + 58. A(H 21,C 8,H 22) 104.17 -0.000420 0.27 104.44 + 59. A(C 7,C 8,C 9) 112.18 -0.000259 -0.20 111.99 + 60. A(C 9,C 8,H 22) 109.28 0.000019 0.25 109.53 + 61. A(C 7,C 8,H 22) 110.32 -0.000015 0.22 110.54 + 62. A(C 9,C 8,H 21) 109.79 0.000263 -0.18 109.60 + 63. A(C 7,C 8,H 21) 110.80 0.000403 -0.32 110.48 + 64. A(C 0,C 9,C 8) 123.63 0.000239 -0.14 123.50 + 65. A(C 8,C 9,H 23) 117.25 -0.000243 0.11 117.36 + 66. A(C 0,C 9,H 23) 119.11 0.000004 0.03 119.14 + 67. D(C 6,C 1,C 0,H 10) 166.92 -0.000085 0.57 167.48 + 68. D(C 6,C 1,C 0,C 9) -14.08 -0.000210 0.51 -13.56 + 69. D(C 2,C 1,C 0,H 10) 41.38 0.000144 0.83 42.21 + 70. D(H 11,C 1,C 0,C 9) 103.41 0.000693 0.34 103.75 + 71. D(C 2,C 1,C 0,C 9) -139.61 0.000019 0.78 -138.84 + 72. D(C 3,C 2,C 1,C 6) -108.71 -0.000095 0.68 -108.03 + 73. D(C 3,C 2,C 1,C 0) 17.26 0.000081 0.48 17.74 + 74. D(H 12,C 2,C 1,C 6) 68.80 -0.000022 0.47 69.27 + 75. D(C 3,C 2,C 1,H 11) 135.39 -0.000128 0.57 135.96 + 76. D(H 12,C 2,C 1,C 0) -165.23 0.000154 0.27 -164.96 + 77. D(H 13,C 3,C 2,H 12) -178.51 0.000187 -0.23 -178.74 + 78. D(H 13,C 3,C 2,C 1) -1.07 0.000248 -0.44 -1.52 + 79. D(C 4,C 3,C 2,H 12) 1.12 0.000197 -0.23 0.89 + 80. D(C 4,C 3,C 2,C 1) 178.55 0.000259 -0.45 178.11 + 81. D(C 5,C 4,C 3,C 2) -179.69 -0.000012 0.05 -179.64 + 82. D(H 14,C 4,C 3,H 13) 179.98 0.000007 0.02 179.99 + 83. D(H 14,C 4,C 3,C 2) 0.34 0.000000 0.02 0.36 + 84. D(C 5,C 4,C 3,H 13) -0.06 -0.000005 0.05 -0.01 + 85. D(H 16,C 5,C 4,H 14) 179.94 -0.000010 0.02 179.96 + 86. D(H 16,C 5,C 4,C 3) -0.03 0.000002 -0.01 -0.04 + 87. D(H 15,C 5,C 4,H 14) -0.11 -0.000007 0.02 -0.09 + 88. D(H 15,C 5,C 4,C 3) 179.93 0.000005 -0.02 179.91 + 89. D(H 17,C 6,C 1,H 11) 51.12 -0.000275 -0.47 50.65 + 90. D(H 17,C 6,C 1,C 2) -63.61 0.000424 -0.95 -64.56 + 91. D(H 17,C 6,C 1,C 0) 168.69 0.000420 -0.66 168.03 + 92. D(C 7,C 6,C 1,H 11) -72.79 -0.000324 -0.39 -73.18 + 93. D(C 7,C 6,C 1,C 2) 172.48 0.000375 -0.87 171.61 + 94. D(C 7,C 6,C 1,C 0) 44.78 0.000371 -0.58 44.20 + 95. D(C 8,C 7,C 6,H 18) 58.98 0.000013 -0.69 58.29 + 96. D(C 8,C 7,C 6,H 17) 175.96 -0.000279 -0.16 175.80 + 97. D(C 8,C 7,C 6,C 1) -60.94 -0.000483 -0.37 -61.31 + 98. D(H 19,C 7,C 6,H 18) -63.32 0.000405 -1.09 -64.42 + 99. D(H 19,C 7,C 6,H 17) 53.65 0.000113 -0.56 53.09 + 100. D(H 19,C 7,C 6,C 1) 176.76 -0.000091 -0.77 175.99 + 101. D(H 21,C 8,C 7,H 20) 159.55 -0.000540 2.34 161.90 + 102. D(H 21,C 8,C 7,H 19) 42.77 -0.000493 2.22 44.98 + 103. D(H 21,C 8,C 7,C 6) -79.58 -0.000229 1.85 -77.73 + 104. D(C 9,C 8,C 7,H 20) -77.36 -0.000089 1.72 -75.64 + 105. D(C 9,C 8,C 7,H 19) 165.86 -0.000041 1.59 167.45 + 106. D(C 9,C 8,C 7,C 6) 43.51 0.000222 1.23 44.74 + 107. D(H 23,C 9,C 8,H 21) -70.57 0.000316 -1.78 -72.35 + 108. D(H 23,C 9,C 8,C 7) 165.77 -0.000214 -1.08 164.69 + 109. D(C 0,C 9,C 8,H 22) -135.71 -0.000016 -1.58 -137.29 + 110. D(C 0,C 9,C 8,H 21) 110.62 0.000332 -1.93 108.69 + 111. D(C 0,C 9,C 8,C 7) -13.03 -0.000197 -1.24 -14.27 + 112. D(H 23,C 9,C 0,H 10) -1.82 -0.000179 0.17 -1.65 + 113. D(H 23,C 9,C 0,C 1) 179.21 -0.000023 0.21 179.42 + 114. D(C 8,C 9,C 0,H 10) 176.96 -0.000198 0.33 177.29 + 115. D(C 8,C 9,C 0,C 1) -2.01 -0.000042 0.37 -1.64 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.644 %) +Internal coordinates : 0.000 s ( 0.797 %) +B/P matrices and projection : 0.001 s (39.074 %) +Hessian update/contruction : 0.000 s ( 9.378 %) +Making the step : 0.001 s (32.056 %) +Converting the step to Cartesian: 0.000 s ( 3.095 %) +Storing new data : 0.000 s ( 0.827 %) +Checking convergence : 0.000 s ( 1.042 %) +Final printing : 0.000 s (13.086 %) +Total time : 0.003 s + +Time for energy+gradient : 6.205 s +Time for complete geometry iter : 6.775 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 9 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.646586 -1.098473 0.856980 + C 0.319385 -0.823550 -0.591135 + C -1.125418 -0.465570 -0.837788 + C -2.020049 -0.050875 0.090723 + C -3.394377 0.319582 -0.211274 + C -4.296972 0.741896 0.702568 + C 1.247843 0.268914 -1.174751 + C 2.705993 0.041068 -0.762142 + C 2.855587 0.100731 0.761529 + C 1.772021 -0.672121 1.465298 + H -0.087782 -1.699026 1.419802 + H 0.508801 -1.765684 -1.164551 + H -1.449124 -0.514415 -1.894485 + H -1.703139 0.022486 1.146225 + H -3.701576 0.242816 -1.270257 + H -5.325038 1.011187 0.418136 + H -4.034707 0.833011 1.769568 + H 1.140007 0.302289 -2.278629 + H 0.908159 1.256568 -0.792420 + H 3.367281 0.789281 -1.246341 + H 3.037845 -0.957171 -1.123540 + H 2.848635 1.159959 1.113126 + H 3.850903 -0.287867 1.071652 + H 1.929130 -0.909130 2.531703 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 1.221870 -2.075813 1.619458 + 1 C 6.0000 0 12.011 0.603550 -1.556284 -1.117083 + 2 C 6.0000 0 12.011 -2.126731 -0.879800 -1.583190 + 3 C 6.0000 0 12.011 -3.817340 -0.096140 0.171441 + 4 C 6.0000 0 12.011 -6.414442 0.603923 -0.399250 + 5 C 6.0000 0 12.011 -8.120100 1.401981 1.327661 + 6 C 6.0000 0 12.011 2.358081 0.508173 -2.219958 + 7 C 6.0000 0 12.011 5.113586 0.077606 -1.440240 + 8 C 6.0000 0 12.011 5.396278 0.190355 1.439082 + 9 C 6.0000 0 12.011 3.348635 -1.270124 2.769012 + 10 H 1.0000 0 1.008 -0.165883 -3.210693 2.683036 + 11 H 1.0000 0 1.008 0.961495 -3.336658 -2.200682 + 12 H 1.0000 0 1.008 -2.738448 -0.972103 -3.580057 + 13 H 1.0000 0 1.008 -3.218466 0.042492 2.166051 + 14 H 1.0000 0 1.008 -6.994964 0.458855 -2.400438 + 15 H 1.0000 0 1.008 -10.062863 1.910866 0.790163 + 16 H 1.0000 0 1.008 -7.624491 1.574163 3.343999 + 17 H 1.0000 0 1.008 2.154301 0.571243 -4.305985 + 18 H 1.0000 0 1.008 1.716172 2.374570 -1.497457 + 19 H 1.0000 0 1.008 6.363240 1.491525 -2.355244 + 20 H 1.0000 0 1.008 5.740696 -1.808791 -2.123183 + 21 H 1.0000 0 1.008 5.383141 2.192005 2.103504 + 22 H 1.0000 0 1.008 7.277152 -0.543989 2.025128 + 23 H 1.0000 0 1.008 3.645527 -1.718007 4.784225 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.509860796616 0.00000000 0.00000000 + C 2 1 0 1.508788279966 114.04871219 0.00000000 + C 3 2 1 1.354426263397 126.37637056 17.73695456 + C 4 3 2 1.455065631888 124.02422610 178.10652197 + C 5 4 3 1.352085003193 124.73361537 180.36439003 + C 2 1 3 1.547940279426 111.10837278 125.27928394 + C 7 2 1 1.532436639658 111.36319247 44.21401665 + C 8 7 2 1.532159690740 110.78557692 298.70347383 + C 1 2 3 1.348492397521 123.77649213 221.17291834 + H 1 2 3 1.103053544441 116.37425758 42.21258453 + H 2 1 3 1.119061933390 107.54622595 242.58350153 + H 3 2 1 1.106245360627 115.20684904 195.03284789 + H 4 3 2 1.104490276736 119.07438749 358.48410403 + H 5 4 3 1.105309862577 116.33862881 0.36369970 + H 6 5 4 1.100153525862 121.70394982 179.90801586 + H 6 5 4 1.102530856331 121.40685362 359.96220727 + H 7 2 1 1.109634725693 109.75562829 168.04117361 + H 7 2 1 1.112215681336 108.29570609 284.03956337 + H 8 7 2 1.109763058384 110.44310384 175.99279038 + H 8 7 2 1.112301222741 109.25894618 59.05499073 + H 9 8 7 1.116078786279 110.46485105 282.27945602 + H 9 8 7 1.112581748273 110.54486233 167.19417839 + H 10 1 2 1.103665021437 119.12971194 179.42578058 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.853223405948 0.00000000 0.00000000 + C 2 1 0 2.851196643207 114.04871219 0.00000000 + C 3 2 1 2.559494706410 126.37637056 17.73695456 + C 4 3 2 2.749675551149 124.02422610 178.10652197 + C 5 4 3 2.555070365817 124.73361537 180.36439003 + C 2 1 3 2.925183199780 111.10837278 125.27928394 + C 7 2 1 2.895885566540 111.36319247 44.21401665 + C 8 7 2 2.895362208932 110.78557692 298.70347383 + C 1 2 3 2.548281324990 123.77649213 221.17291834 + H 1 2 3 2.084469110044 116.37425758 42.21258453 + H 2 1 3 2.114720581004 107.54622595 242.58350153 + H 3 2 1 2.090500768505 115.20684904 195.03284789 + H 4 3 2 2.087184140610 119.07438749 358.48410403 + H 5 4 3 2.088732933393 116.33862881 0.36369970 + H 6 5 4 2.078988869147 121.70394982 179.90801586 + H 6 5 4 2.083481372663 121.40685362 359.96220727 + H 7 2 1 2.096905740248 109.75562829 168.04117361 + H 7 2 1 2.101783039577 108.29570609 284.03956337 + H 8 7 2 2.097148253889 110.44310384 175.99279038 + H 8 7 2 2.101944689406 109.25894618 59.05499073 + H 9 8 7 2.109083249947 110.46485105 282.27945602 + H 9 8 7 2.102474805835 110.54486233 167.19417839 + H 10 1 2 2.085624634104 119.12971194 179.42578058 + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 24 +Number of basis functions ... 210 +Number of shells ... 102 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 644 + # of shells in Aux-J ... 220 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 5253 +Shell pairs after pre-screening ... 4624 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 11554 + la=0 lb=0: 1540 shell pairs + la=1 lb=0: 1740 shell pairs + la=1 lb=1: 513 shell pairs + la=2 lb=0: 502 shell pairs + la=2 lb=1: 284 shell pairs + la=2 lb=2: 45 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.53 + MB left = 4086.47 + MB needed = 0.68 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 486.908421492193 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.576e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.006 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 104759 +Total number of batches ... 1650 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4365 +Grids setup in 0.5 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.6 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 27.5 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 12.4 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -388.6290802316088389 0.00e+00 2.55e-04 3.01e-03 1.01e-02 0.700 0.2 + 2 -388.6292423789292911 -1.62e-04 2.38e-04 2.73e-03 7.80e-03 0.700 0.2 + ***Turning on AO-DIIS*** + 3 -388.6293671409890180 -1.25e-04 1.86e-04 2.06e-03 5.67e-03 0.700 0.2 + 4 -388.6294556378430229 -8.85e-05 4.60e-04 4.95e-03 4.03e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -388.6296629190673571 -2.07e-04 1.85e-05 1.03e-04 7.72e-05 0.2 + *** Restarting incremental Fock matrix formation *** + 6 -388.6296630303272082 -1.11e-07 1.60e-05 1.02e-04 3.20e-05 0.2 + 7 -388.6296630550304485 -2.47e-08 7.61e-06 5.52e-05 1.72e-05 0.1 + 8 -388.6296630580274609 -3.00e-09 6.16e-06 5.45e-05 1.79e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -388.62966306012180 Eh -10575.15076 eV + +Components: +Nuclear Repulsion : 486.90842149219321 Eh 13249.45174 eV +Electronic Energy : -875.53808455231501 Eh -23824.60250 eV +One Electron Energy: -1488.01819810367624 Eh -40491.03369 eV +Two Electron Energy: 612.48011355136123 Eh 16666.43119 eV + +Virial components: +Potential Energy : -772.54613545710390 Eh -21022.04909 eV +Kinetic Energy : 383.91647239698216 Eh 10446.89832 eV +Virial Ratio : 2.01227660442313 + +DFT components: +N(Alpha) : 37.000033423874 electrons +N(Beta) : 37.000033423874 electrons +N(Total) : 74.000066847749 electrons +E(X) : -56.324293465661 Eh +E(C) : -2.427118826831 Eh +E(XC) : -58.751412292492 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 2.9970e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 5.4507e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 6.1588e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 7.7213e-05 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.7888e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 4.6704e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.9 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 13.5 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.023173901 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.652836961292 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) +XC gradient ... done ( 0.9 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000006406 -0.000289695 0.000288512 + 2 C : -0.000036649 -0.000180648 -0.000175753 + 3 C : -0.000240613 -0.000111364 -0.000268274 + 4 C : -0.000382664 0.000030620 0.000029220 + 5 C : -0.000326765 0.000080624 -0.000029260 + 6 C : -0.000300280 0.000112420 0.000129070 + 7 C : 0.000151244 0.000166547 -0.000346537 + 8 C : 0.000378130 0.000095270 -0.000189313 + 9 C : 0.000378811 0.000117356 0.000184044 + 10 C : 0.000257125 -0.000113421 0.000450459 + 11 H : -0.000005964 -0.000109547 0.000109939 + 12 H : -0.000026910 -0.000092784 -0.000070208 + 13 H : -0.000064253 -0.000024821 -0.000092334 + 14 H : -0.000106996 0.000021133 0.000039942 + 15 H : -0.000073073 0.000018158 -0.000011765 + 16 H : -0.000054482 0.000020186 0.000014968 + 17 H : -0.000068980 0.000027573 0.000033618 + 18 H : 0.000038713 0.000046632 -0.000137976 + 19 H : 0.000048639 0.000094901 -0.000080256 + 20 H : 0.000094752 0.000051251 -0.000060713 + 21 H : 0.000107646 -0.000000166 -0.000061645 + 22 H : 0.000091534 0.000060272 0.000063034 + 23 H : 0.000101946 0.000008934 0.000050217 + 24 H : 0.000032682 -0.000029434 0.000131011 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Norm of the Dispersion gradient ... 0.0013372623 +RMS gradient ... 0.0001575979 +MAX gradient ... 0.0004504593 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000177652 0.000173949 0.000160141 + 2 C : 0.001733748 -0.000355261 0.000487505 + 3 C : -0.001219993 0.000842368 0.001037913 + 4 C : 0.001441309 -0.000566826 -0.000224067 + 5 C : -0.000980791 0.000227731 -0.000112342 + 6 C : 0.000989306 -0.000435939 -0.000790337 + 7 C : -0.001073332 0.000009454 0.000042004 + 8 C : 0.000365779 -0.000407657 0.001107548 + 9 C : -0.001579368 -0.000322673 -0.001381353 + 10 C : 0.000284453 0.000324396 -0.000639660 + 11 H : -0.000234108 -0.000100086 -0.000695119 + 12 H : -0.000474488 -0.000148691 0.000011355 + 13 H : 0.000209735 -0.000005593 -0.000030833 + 14 H : 0.000197782 -0.000012868 -0.000403586 + 15 H : -0.000198758 0.000108575 0.000273341 + 16 H : 0.000128197 -0.000004140 0.000255083 + 17 H : -0.000407992 0.000118126 -0.000052324 + 18 H : -0.000342656 -0.000076743 0.000182603 + 19 H : 0.000402315 0.000076790 0.000184028 + 20 H : -0.000050122 0.000157956 0.000042931 + 21 H : 0.000025688 0.000012827 0.000185958 + 22 H : 0.000640685 0.000079108 0.000210518 + 23 H : 0.000255698 0.000205269 0.000212998 + 24 H : 0.000064563 0.000099928 -0.000064306 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0003240228 0.0000776026 -0.0002913862 + +Norm of the Cartesian gradient ... 0.0047193279 +RMS gradient ... 0.0005561781 +MAX gradient ... 0.0017337477 + +------- +TIMINGS +------- + +Total SCF gradient time .... 1.221 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.048 sec ( 3.9%) +RI-J Coulomb gradient .... 0.243 sec ( 19.9%) +XC gradient .... 0.876 sec ( 71.7%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.1 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 24 +Number of internal coordinates .... 115 +Current Energy .... -388.652836961 Eh +Current gradient norm .... 0.004719328 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.700 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999545087 +Lowest eigenvalues of augmented Hessian: + -0.000061880 0.003509202 0.013829195 0.016906622 0.019994857 +Length of the computed step .... 0.030173621 +The final length of the internal step .... 0.030173621 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0028137047 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0044891173 RMS(Int)= 0.5858958260 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000030968 +Previously predicted energy change .... -0.000097689 +Actually observed energy change .... -0.000126992 +Ratio of predicted to observed change .... 1.299966219 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0001269925 0.0000050000 NO + RMS gradient 0.0003335079 0.0001000000 NO + MAX gradient 0.0016781347 0.0003000000 NO + RMS step 0.0028137047 0.0020000000 NO + MAX step 0.0090221369 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0024 Max(Angles) 0.30 + Max(Dihed) 0.52 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.5099 -0.001090 0.0019 1.5118 + 2. B(C 2,C 1) 1.5088 -0.000082 0.0001 1.5089 + 3. B(C 3,C 2) 1.3544 -0.001678 0.0016 1.3560 + 4. B(C 4,C 3) 1.4551 0.000538 -0.0010 1.4541 + 5. B(C 5,C 4) 1.3521 -0.000977 0.0010 1.3531 + 6. B(C 6,C 1) 1.5479 -0.000827 0.0024 1.5503 + 7. B(C 7,C 6) 1.5324 0.000104 0.0001 1.5326 + 8. B(C 8,C 7) 1.5322 -0.001238 0.0020 1.5341 + 9. B(C 9,C 8) 1.5056 -0.000504 0.0009 1.5064 + 10. B(C 9,C 0) 1.3485 -0.000160 0.0001 1.3486 + 11. B(H 10,C 0) 1.1031 -0.000145 0.0002 1.1033 + 12. B(H 11,C 1) 1.1191 0.000039 -0.0002 1.1188 + 13. B(H 12,C 2) 1.1062 -0.000033 0.0000 1.1063 + 14. B(H 13,C 3) 1.1045 -0.000330 0.0005 1.1050 + 15. B(H 14,C 4) 1.1053 -0.000213 0.0003 1.1057 + 16. B(H 15,C 5) 1.1002 -0.000186 0.0003 1.1004 + 17. B(H 16,C 5) 1.1025 -0.000141 0.0002 1.1027 + 18. B(H 17,C 6) 1.1096 -0.000150 0.0002 1.1098 + 19. B(H 18,C 6) 1.1122 0.000006 -0.0001 1.1121 + 20. B(H 19,C 7) 1.1098 0.000058 -0.0001 1.1096 + 21. B(H 20,C 7) 1.1123 -0.000064 0.0002 1.1125 + 22. B(H 21,C 8) 1.1161 0.000142 -0.0003 1.1158 + 23. B(H 22,C 8) 1.1126 0.000214 -0.0005 1.1120 + 24. B(H 23,C 9) 1.1037 -0.000074 0.0001 1.1037 + 25. A(C 1,C 0,H 10) 116.37 -0.000572 0.19 116.56 + 26. A(C 1,C 0,C 9) 123.78 -0.000320 0.12 123.89 + 27. A(C 9,C 0,H 10) 119.84 0.000891 -0.30 119.54 + 28. A(C 0,C 1,H 11) 107.55 0.000058 -0.08 107.47 + 29. A(C 0,C 1,C 2) 114.05 -0.000123 0.01 114.06 + 30. A(C 2,C 1,C 6) 110.20 -0.000372 0.09 110.29 + 31. A(C 6,C 1,H 11) 107.42 0.000338 -0.21 107.22 + 32. A(C 2,C 1,H 11) 106.14 -0.000179 0.23 106.37 + 33. A(C 0,C 1,C 6) 111.11 0.000300 -0.06 111.05 + 34. A(C 3,C 2,H 12) 118.36 0.000241 -0.06 118.30 + 35. A(C 1,C 2,H 12) 115.21 -0.000180 0.09 115.29 + 36. A(C 1,C 2,C 3) 126.38 -0.000060 -0.02 126.35 + 37. A(C 2,C 3,C 4) 124.02 -0.000173 0.04 124.07 + 38. A(C 4,C 3,H 13) 116.90 0.000385 -0.10 116.80 + 39. A(C 2,C 3,H 13) 119.07 -0.000212 0.06 119.13 + 40. A(C 5,C 4,H 14) 118.93 -0.000258 0.10 119.03 + 41. A(C 3,C 4,H 14) 116.34 0.000328 -0.09 116.25 + 42. A(C 3,C 4,C 5) 124.73 -0.000071 -0.01 124.72 + 43. A(H 15,C 5,H 16) 116.89 -0.000429 0.18 117.07 + 44. A(C 4,C 5,H 16) 121.41 0.000417 -0.14 121.27 + 45. A(C 4,C 5,H 15) 121.70 0.000012 -0.04 121.67 + 46. A(C 1,C 6,C 7) 111.36 -0.000247 0.04 111.41 + 47. A(C 7,C 6,H 18) 109.27 -0.000562 0.17 109.45 + 48. A(C 1,C 6,H 18) 108.30 0.000477 -0.15 108.15 + 49. A(C 7,C 6,H 17) 111.40 0.000327 -0.14 111.25 + 50. A(C 1,C 6,H 17) 109.76 -0.000219 0.01 109.77 + 51. A(H 17,C 6,H 18) 106.59 0.000249 0.06 106.66 + 52. A(C 6,C 7,H 19) 110.44 0.000042 0.05 110.49 + 53. A(C 8,C 7,H 20) 109.20 -0.000197 0.02 109.22 + 54. A(C 6,C 7,H 20) 109.26 0.000181 -0.18 109.08 + 55. A(C 8,C 7,H 19) 110.45 -0.000032 0.08 110.53 + 56. A(C 6,C 7,C 8) 110.79 -0.000158 0.12 110.91 + 57. A(H 19,C 7,H 20) 106.59 0.000177 -0.09 106.50 + 58. A(H 21,C 8,H 22) 104.43 -0.000446 0.28 104.71 + 59. A(C 7,C 8,C 9) 112.00 0.000061 -0.04 111.96 + 60. A(C 9,C 8,H 22) 109.53 0.000086 0.09 109.62 + 61. A(C 7,C 8,H 22) 110.54 0.000036 0.06 110.60 + 62. A(C 9,C 8,H 21) 109.60 0.000155 -0.19 109.41 + 63. A(C 7,C 8,H 21) 110.46 0.000078 -0.18 110.29 + 64. A(C 0,C 9,C 8) 123.51 0.000069 -0.00 123.51 + 65. A(C 8,C 9,H 23) 117.35 -0.000151 0.03 117.38 + 66. A(C 0,C 9,H 23) 119.13 0.000081 -0.03 119.10 + 67. D(C 6,C 1,C 0,H 10) 167.49 -0.000142 -0.16 167.33 + 68. D(C 6,C 1,C 0,C 9) -13.55 -0.000208 -0.14 -13.68 + 69. D(C 2,C 1,C 0,H 10) 42.21 0.000211 -0.24 41.97 + 70. D(H 11,C 1,C 0,C 9) 103.76 0.000400 -0.45 103.30 + 71. D(C 2,C 1,C 0,C 9) -138.83 0.000145 -0.21 -139.04 + 72. D(C 3,C 2,C 1,C 6) -108.02 0.000007 0.08 -107.94 + 73. D(C 3,C 2,C 1,C 0) 17.74 0.000011 0.08 17.82 + 74. D(H 12,C 2,C 1,C 6) 69.27 0.000038 -0.03 69.24 + 75. D(C 3,C 2,C 1,H 11) 135.96 -0.000106 0.16 136.11 + 76. D(H 12,C 2,C 1,C 0) -164.97 0.000042 -0.03 -165.00 + 77. D(H 13,C 3,C 2,H 12) -178.74 0.000084 -0.14 -178.88 + 78. D(H 13,C 3,C 2,C 1) -1.52 0.000106 -0.26 -1.77 + 79. D(C 4,C 3,C 2,H 12) 0.89 0.000086 -0.13 0.75 + 80. D(C 4,C 3,C 2,C 1) 178.11 0.000107 -0.25 177.86 + 81. D(C 5,C 4,C 3,C 2) -179.64 -0.000008 0.05 -179.59 + 82. D(H 14,C 4,C 3,H 13) 179.99 0.000002 0.01 180.01 + 83. D(H 14,C 4,C 3,C 2) 0.36 0.000003 0.00 0.37 + 84. D(C 5,C 4,C 3,H 13) -0.01 -0.000009 0.05 0.05 + 85. D(H 16,C 5,C 4,H 14) 179.96 -0.000002 0.01 179.98 + 86. D(H 16,C 5,C 4,C 3) -0.04 0.000009 -0.03 -0.07 + 87. D(H 15,C 5,C 4,H 14) -0.09 0.000002 0.00 -0.09 + 88. D(H 15,C 5,C 4,C 3) 179.91 0.000013 -0.04 179.87 + 89. D(H 17,C 6,C 1,H 11) 50.66 -0.000070 -0.03 50.63 + 90. D(H 17,C 6,C 1,C 2) -64.55 0.000148 -0.24 -64.79 + 91. D(H 17,C 6,C 1,C 0) 168.04 0.000368 -0.27 167.77 + 92. D(C 7,C 6,C 1,H 11) -73.16 -0.000161 0.11 -73.06 + 93. D(C 7,C 6,C 1,C 2) 171.62 0.000057 -0.10 171.53 + 94. D(C 7,C 6,C 1,C 0) 44.21 0.000277 -0.13 44.09 + 95. D(C 8,C 7,C 6,H 18) 58.30 -0.000148 0.12 58.42 + 96. D(C 8,C 7,C 6,H 17) 175.81 0.000004 0.22 176.03 + 97. D(C 8,C 7,C 6,C 1) -61.30 -0.000222 0.18 -61.12 + 98. D(H 19,C 7,C 6,H 18) -64.41 -0.000027 -0.09 -64.50 + 99. D(H 19,C 7,C 6,H 17) 53.10 0.000125 0.01 53.11 + 100. D(H 19,C 7,C 6,C 1) 175.99 -0.000101 -0.03 175.96 + 101. D(H 21,C 8,C 7,H 20) 161.90 -0.000158 0.46 162.35 + 102. D(H 21,C 8,C 7,H 19) 44.98 -0.000236 0.52 45.50 + 103. D(H 21,C 8,C 7,C 6) -77.72 -0.000159 0.32 -77.40 + 104. D(C 9,C 8,C 7,H 20) -75.63 0.000140 0.06 -75.57 + 105. D(C 9,C 8,C 7,H 19) 167.46 0.000062 0.12 167.58 + 106. D(C 9,C 8,C 7,C 6) 44.75 0.000139 -0.08 44.68 + 107. D(H 23,C 9,C 8,H 21) -72.34 0.000134 -0.36 -72.70 + 108. D(H 23,C 9,C 8,C 7) 164.69 -0.000118 0.03 164.72 + 109. D(C 0,C 9,C 8,H 22) -137.29 -0.000204 -0.22 -137.51 + 110. D(C 0,C 9,C 8,H 21) 108.70 0.000196 -0.51 108.19 + 111. D(C 0,C 9,C 8,C 7) -14.27 -0.000056 -0.11 -14.38 + 112. D(H 23,C 9,C 0,H 10) -1.65 -0.000078 0.15 -1.50 + 113. D(H 23,C 9,C 0,C 1) 179.43 0.000005 0.12 179.55 + 114. D(C 8,C 9,C 0,H 10) 177.30 -0.000144 0.30 177.60 + 115. D(C 8,C 9,C 0,C 1) -1.63 -0.000061 0.27 -1.36 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.792 %) +Internal coordinates : 0.000 s ( 1.530 %) +B/P matrices and projection : 0.002 s (42.557 %) +Hessian update/contruction : 0.000 s (11.199 %) +Making the step : 0.001 s (27.697 %) +Converting the step to Cartesian: 0.000 s ( 3.278 %) +Storing new data : 0.000 s ( 1.011 %) +Checking convergence : 0.000 s ( 1.284 %) +Final printing : 0.000 s (10.598 %) +Total time : 0.004 s + +Time for energy+gradient : 5.716 s +Time for complete geometry iter : 6.433 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 10 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.646726 -1.098525 0.857145 + C 0.318447 -0.824507 -0.592833 + C -1.126961 -0.468742 -0.839579 + C -2.022364 -0.052923 0.090027 + C -3.395134 0.320307 -0.211009 + C -4.296917 0.744308 0.704377 + C 1.248836 0.269337 -1.177048 + C 2.706764 0.043662 -0.761818 + C 2.856876 0.100680 0.763910 + C 1.772904 -0.674745 1.466176 + H -0.086647 -1.696308 1.424624 + H 0.513676 -1.765731 -1.165324 + H -1.452038 -0.517608 -1.895871 + H -1.706759 0.018993 1.146588 + H -3.701309 0.244870 -1.270745 + H -5.324502 1.016449 0.419934 + H -4.031322 0.832933 1.770954 + H 1.145296 0.299747 -2.281589 + H 0.904192 1.256131 -0.797232 + H 3.368588 0.791120 -1.246159 + H 3.038039 -0.954198 -1.125338 + H 2.841816 1.159776 1.114689 + H 3.852673 -0.285354 1.073782 + H 1.929118 -0.913763 2.532336 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 1.222134 -2.075911 1.619770 + 1 C 6.0000 0 12.011 0.601778 -1.558092 -1.120292 + 2 C 6.0000 0 12.011 -2.129648 -0.885794 -1.586575 + 3 C 6.0000 0 12.011 -3.821715 -0.100010 0.170127 + 4 C 6.0000 0 12.011 -6.415874 0.605292 -0.398750 + 5 C 6.0000 0 12.011 -8.119997 1.406539 1.331079 + 6 C 6.0000 0 12.011 2.359958 0.508974 -2.224298 + 7 C 6.0000 0 12.011 5.115042 0.082509 -1.439627 + 8 C 6.0000 0 12.011 5.398714 0.190257 1.443581 + 9 C 6.0000 0 12.011 3.350304 -1.275084 2.770670 + 10 H 1.0000 0 1.008 -0.163740 -3.205557 2.692149 + 11 H 1.0000 0 1.008 0.970707 -3.336747 -2.202143 + 12 H 1.0000 0 1.008 -2.743954 -0.978138 -3.582677 + 13 H 1.0000 0 1.008 -3.225307 0.035891 2.166738 + 14 H 1.0000 0 1.008 -6.994461 0.462737 -2.401359 + 15 H 1.0000 0 1.008 -10.061851 1.920810 0.793560 + 16 H 1.0000 0 1.008 -7.618095 1.574015 3.346618 + 17 H 1.0000 0 1.008 2.164296 0.566439 -4.311578 + 18 H 1.0000 0 1.008 1.708676 2.373743 -1.506550 + 19 H 1.0000 0 1.008 6.365709 1.494999 -2.354900 + 20 H 1.0000 0 1.008 5.741062 -1.803172 -2.126580 + 21 H 1.0000 0 1.008 5.370254 2.191659 2.106456 + 22 H 1.0000 0 1.008 7.280497 -0.539240 2.029154 + 23 H 1.0000 0 1.008 3.645505 -1.726762 4.785421 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.511717132058 0.00000000 0.00000000 + C 2 1 0 1.508860249071 114.05514459 0.00000000 + C 3 2 1 1.356031118142 126.35160358 17.81765009 + C 4 3 2 1.454104749694 124.06695348 177.85955780 + C 5 4 3 1.353115654263 124.71868320 180.40999925 + C 2 1 3 1.550298418918 111.04007499 125.36264678 + C 7 2 1 1.532611979454 111.40134912 44.09025599 + C 8 7 2 1.534154455833 110.91902315 298.88588091 + C 1 2 3 1.348623541596 123.88516364 220.96229744 + H 1 2 3 1.103273490800 116.56523720 41.97551229 + H 2 1 3 1.118821927683 107.48230408 242.34291618 + H 3 2 1 1.106261463083 115.29151320 194.99884735 + H 4 3 2 1.105033512003 119.13247571 358.22839870 + H 5 4 3 1.105654983131 116.25346943 0.36752226 + H 6 5 4 1.100408811393 121.66631088 179.86965890 + H 6 5 4 1.102715452489 121.26506050 359.93382917 + H 7 2 1 1.109799556248 109.77928735 167.77466757 + H 7 2 1 1.112115064978 108.14235793 283.77831357 + H 8 7 2 1.109635733137 110.48271281 175.95930641 + H 8 7 2 1.112481216266 109.07570675 59.22088144 + H 9 8 7 1.115776182188 110.28016705 282.60384237 + H 9 8 7 1.112049133703 110.59962256 167.25311724 + H 10 1 2 1.103734431923 119.10161451 179.55209375 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.856731371546 0.00000000 0.00000000 + C 2 1 0 2.851332645104 114.05514459 0.00000000 + C 3 2 1 2.562527442363 126.35160358 17.81765009 + C 4 3 2 2.747859746956 124.06695348 177.85955780 + C 5 4 3 2.557018014078 124.71868320 180.40999925 + C 2 1 3 2.929639437605 111.04007499 125.36264678 + C 7 2 1 2.896216910735 111.40134912 44.09025599 + C 8 7 2 2.899131768659 110.91902315 298.88588091 + C 1 2 3 2.548529151375 123.88516364 220.96229744 + H 1 2 3 2.084884748428 116.56523720 41.97551229 + H 2 1 3 2.114267035947 107.48230408 242.34291618 + H 3 2 1 2.090531197738 115.29151320 194.99884735 + H 4 3 2 2.088210706492 119.13247571 358.22839870 + H 5 4 3 2.089385116722 116.25346943 0.36752226 + H 6 5 4 2.079471288887 121.66631088 179.86965890 + H 6 5 4 2.083830208847 121.26506050 359.93382917 + H 7 2 1 2.097217224856 109.77928735 167.77466757 + H 7 2 1 2.101592902216 108.14235793 283.77831357 + H 8 7 2 2.096907644041 110.48271281 175.95930641 + H 8 7 2 2.102284827874 109.07570675 59.22088144 + H 9 8 7 2.108511411087 110.28016705 282.60384237 + H 9 8 7 2.101468310163 110.59962256 167.25311724 + H 10 1 2 2.085755800914 119.10161451 179.55209375 + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 24 +Number of basis functions ... 210 +Number of shells ... 102 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 644 + # of shells in Aux-J ... 220 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 5253 +Shell pairs after pre-screening ... 4624 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 11551 + la=0 lb=0: 1540 shell pairs + la=1 lb=0: 1740 shell pairs + la=1 lb=1: 513 shell pairs + la=2 lb=0: 502 shell pairs + la=2 lb=1: 284 shell pairs + la=2 lb=2: 45 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.52 + MB left = 4086.48 + MB needed = 0.68 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 486.642826060321 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.623e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.006 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 104759 +Total number of batches ... 1650 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4365 +Grids setup in 0.4 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.5 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 27.5 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.5 sec +Maximum memory used throughout the entire GUESS-calculation: 12.4 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 1 -388.6296910188217453 0.00e+00 2.40e-04 1.71e-03 1.26e-04 0.2 + *** Restarting incremental Fock matrix formation *** + 2 -388.6297132706079083 -2.23e-05 9.72e-05 4.94e-04 1.14e-04 0.2 + 3 -388.6297148969573527 -1.63e-06 4.63e-05 3.02e-04 5.59e-05 0.2 + 4 -388.6297147672598840 1.30e-07 3.01e-05 2.43e-04 1.17e-04 0.1 + 5 -388.6297151056669463 -3.38e-07 2.64e-05 2.01e-04 7.04e-05 0.1 + 6 -388.6297149943625300 1.11e-07 1.88e-05 1.16e-04 9.60e-05 0.1 + 7 -388.6297151578937701 -1.64e-07 9.63e-06 1.17e-04 2.65e-05 0.1 + 8 -388.6297151241719803 3.37e-08 6.98e-06 8.71e-05 6.76e-05 0.1 + 9 -388.6297151654173376 -4.12e-08 2.08e-06 1.86e-05 2.30e-06 0.1 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -388.62971516845221 Eh -10575.15218 eV + +Components: +Nuclear Repulsion : 486.64282606032134 Eh 13242.22452 eV +Electronic Energy : -875.27254122877355 Eh -23817.37670 eV +One Electron Energy: -1487.49248177399977 Eh -40476.72823 eV +Two Electron Energy: 612.21994054522622 Eh 16659.35153 eV + +Virial components: +Potential Energy : -772.52852661496627 Eh -21021.56993 eV +Kinetic Energy : 383.89881144651412 Eh 10446.41775 eV +Virial Ratio : 2.01232330911396 + +DFT components: +N(Alpha) : 37.000034734927 electrons +N(Beta) : 37.000034734927 electrons +N(Total) : 74.000069469855 electrons +E(X) : -56.320172522733 Eh +E(C) : -2.426751358016 Eh +E(XC) : -58.746923880749 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 4.1245e-08 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.8634e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.0799e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.1607e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.2995e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 6.3000e-06 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 2 sec +Finished LeanSCF after 2.1 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 13.6 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.023157839 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.652873007061 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) +XC gradient ... done ( 0.8 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000006644 -0.000289696 0.000288829 + 2 C : -0.000036695 -0.000180746 -0.000176350 + 3 C : -0.000240801 -0.000112121 -0.000268383 + 4 C : -0.000382546 0.000030097 0.000029052 + 5 C : -0.000326308 0.000080693 -0.000029092 + 6 C : -0.000299584 0.000112718 0.000129299 + 7 C : 0.000151304 0.000166657 -0.000347295 + 8 C : 0.000377763 0.000095826 -0.000189295 + 9 C : 0.000378415 0.000117521 0.000184650 + 10 C : 0.000256612 -0.000113853 0.000450870 + 11 H : -0.000005752 -0.000109304 0.000110248 + 12 H : -0.000026832 -0.000092698 -0.000070266 + 13 H : -0.000064300 -0.000025094 -0.000092273 + 14 H : -0.000107005 0.000020971 0.000039806 + 15 H : -0.000072929 0.000018207 -0.000011798 + 16 H : -0.000054446 0.000020313 0.000015002 + 17 H : -0.000068933 0.000027671 0.000033638 + 18 H : 0.000038947 0.000046600 -0.000137734 + 19 H : 0.000048378 0.000095184 -0.000080714 + 20 H : 0.000094637 0.000051380 -0.000060629 + 21 H : 0.000107566 0.000000106 -0.000061689 + 22 H : 0.000091457 0.000060128 0.000063147 + 23 H : 0.000101856 0.000009025 0.000050279 + 24 H : 0.000032550 -0.000029587 0.000130699 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Norm of the Dispersion gradient ... 0.0013374460 +RMS gradient ... 0.0001576195 +MAX gradient ... 0.0004508700 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000085253 0.000069259 0.000318679 + 2 C : 0.000732421 -0.000603529 -0.000135859 + 3 C : -0.000490172 0.000300104 -0.000003572 + 4 C : -0.000047469 -0.000011241 0.000152324 + 5 C : -0.000002789 -0.000018089 -0.000216413 + 6 C : 0.000251248 -0.000076879 0.000021035 + 7 C : -0.000387008 0.000353440 -0.000497575 + 8 C : 0.000453310 0.000238426 0.000386630 + 9 C : -0.000401063 -0.000244859 -0.000311061 + 10 C : 0.000022734 0.000064921 0.000023031 + 11 H : -0.000086954 -0.000041618 -0.000189639 + 12 H : -0.000122061 0.000016469 0.000027271 + 13 H : 0.000108280 -0.000027189 -0.000032511 + 14 H : 0.000063296 -0.000014237 -0.000012609 + 15 H : -0.000034870 0.000026253 0.000020164 + 16 H : -0.000042765 0.000016675 0.000052119 + 17 H : -0.000153713 0.000056462 0.000045002 + 18 H : -0.000146867 -0.000095842 0.000038173 + 19 H : 0.000168208 -0.000082823 0.000232769 + 20 H : -0.000014869 -0.000046097 -0.000072499 + 21 H : -0.000097388 -0.000014515 -0.000004954 + 22 H : 0.000221816 -0.000012990 0.000022940 + 23 H : 0.000043466 0.000122640 0.000148949 + 24 H : 0.000048462 0.000025257 -0.000012394 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0003320097 0.0000833610 -0.0002860959 + +Norm of the Cartesian gradient ... 0.0017630435 +RMS gradient ... 0.0002077767 +MAX gradient ... 0.0007324212 + +------- +TIMINGS +------- + +Total SCF gradient time .... 1.068 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.049 sec ( 4.5%) +RI-J Coulomb gradient .... 0.223 sec ( 20.9%) +XC gradient .... 0.756 sec ( 70.8%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.1 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 24 +Number of internal coordinates .... 115 +Current Energy .... -388.652873007 Eh +Current gradient norm .... 0.001763043 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.700 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999937823 +Lowest eigenvalues of augmented Hessian: + -0.000007180 0.003498960 0.013824164 0.016946576 0.020154385 +Length of the computed step .... 0.011151944 +The final length of the internal step .... 0.011151944 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0010399241 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0017950156 RMS(Int)= 0.0010364680 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000003590 +Previously predicted energy change .... -0.000030968 +Actually observed energy change .... -0.000036046 +Ratio of predicted to observed change .... 1.163957430 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000360458 0.0000050000 NO + RMS gradient 0.0000970268 0.0001000000 YES + MAX gradient 0.0003879447 0.0003000000 NO + RMS step 0.0010399241 0.0020000000 YES + MAX step 0.0033616911 0.0040000000 YES + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0005 Max(Angles) 0.12 + Max(Dihed) 0.19 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.5117 0.000029 0.0002 1.5119 + 2. B(C 2,C 1) 1.5089 0.000388 -0.0005 1.5084 + 3. B(C 3,C 2) 1.3560 0.000004 0.0002 1.3563 + 4. B(C 4,C 3) 1.4541 0.000003 -0.0002 1.4539 + 5. B(C 5,C 4) 1.3531 0.000037 0.0001 1.3532 + 6. B(C 6,C 1) 1.5503 0.000090 0.0001 1.5504 + 7. B(C 7,C 6) 1.5326 0.000280 -0.0004 1.5322 + 8. B(C 8,C 7) 1.5342 -0.000088 0.0005 1.5346 + 9. B(C 9,C 8) 1.5065 -0.000001 0.0001 1.5066 + 10. B(C 9,C 0) 1.3486 0.000036 -0.0000 1.3486 + 11. B(H 10,C 0) 1.1033 -0.000018 0.0001 1.1033 + 12. B(H 11,C 1) 1.1188 -0.000049 0.0001 1.1189 + 13. B(H 12,C 2) 1.1063 -0.000001 0.0000 1.1063 + 14. B(H 13,C 3) 1.1050 0.000005 0.0001 1.1051 + 15. B(H 14,C 4) 1.1057 -0.000010 0.0001 1.1057 + 16. B(H 15,C 5) 1.1004 0.000032 -0.0000 1.1004 + 17. B(H 16,C 5) 1.1027 0.000008 0.0000 1.1027 + 18. B(H 17,C 6) 1.1098 -0.000026 0.0001 1.1099 + 19. B(H 18,C 6) 1.1121 -0.000049 0.0001 1.1122 + 20. B(H 19,C 7) 1.1096 -0.000008 -0.0000 1.1096 + 21. B(H 20,C 7) 1.1125 -0.000014 0.0000 1.1125 + 22. B(H 21,C 8) 1.1158 -0.000004 -0.0000 1.1157 + 23. B(H 22,C 8) 1.1120 0.000036 -0.0001 1.1119 + 24. B(H 23,C 9) 1.1037 -0.000010 0.0000 1.1038 + 25. A(C 1,C 0,H 10) 116.57 -0.000165 0.04 116.60 + 26. A(C 1,C 0,C 9) 123.89 -0.000091 0.05 123.93 + 27. A(C 9,C 0,H 10) 119.54 0.000255 -0.09 119.46 + 28. A(C 0,C 1,H 11) 107.48 0.000051 -0.04 107.44 + 29. A(C 0,C 1,C 2) 114.06 -0.000129 0.04 114.09 + 30. A(C 2,C 1,C 6) 110.30 -0.000133 0.07 110.37 + 31. A(C 6,C 1,H 11) 107.22 0.000098 -0.08 107.14 + 32. A(C 2,C 1,H 11) 106.37 0.000007 0.01 106.38 + 33. A(C 0,C 1,C 6) 111.04 0.000121 -0.00 111.04 + 34. A(C 3,C 2,H 12) 118.30 0.000143 -0.03 118.27 + 35. A(C 1,C 2,H 12) 115.29 -0.000104 0.03 115.32 + 36. A(C 1,C 2,C 3) 126.35 -0.000039 0.00 126.36 + 37. A(C 2,C 3,C 4) 124.07 -0.000023 0.01 124.08 + 38. A(C 4,C 3,H 13) 116.80 0.000079 -0.03 116.77 + 39. A(C 2,C 3,H 13) 119.13 -0.000056 0.02 119.15 + 40. A(C 5,C 4,H 14) 119.03 -0.000010 0.01 119.04 + 41. A(C 3,C 4,H 14) 116.25 0.000079 -0.03 116.23 + 42. A(C 3,C 4,C 5) 124.72 -0.000069 0.01 124.73 + 43. A(H 15,C 5,H 16) 117.07 -0.000159 0.05 117.12 + 44. A(C 4,C 5,H 16) 121.27 0.000196 -0.05 121.21 + 45. A(C 4,C 5,H 15) 121.67 -0.000038 0.00 121.67 + 46. A(C 1,C 6,C 7) 111.40 -0.000141 0.06 111.46 + 47. A(C 7,C 6,H 18) 109.45 -0.000303 0.09 109.54 + 48. A(C 1,C 6,H 18) 108.14 0.000125 -0.01 108.14 + 49. A(C 7,C 6,H 17) 111.25 0.000173 -0.10 111.15 + 50. A(C 1,C 6,H 17) 109.78 -0.000067 0.03 109.81 + 51. A(H 17,C 6,H 18) 106.66 0.000226 -0.07 106.59 + 52. A(C 6,C 7,H 19) 110.48 0.000033 -0.02 110.47 + 53. A(C 8,C 7,H 20) 109.22 0.000016 -0.00 109.22 + 54. A(C 6,C 7,H 20) 109.08 -0.000067 0.01 109.09 + 55. A(C 8,C 7,H 19) 110.53 0.000064 -0.04 110.49 + 56. A(C 6,C 7,C 8) 110.92 -0.000072 0.06 110.98 + 57. A(H 19,C 7,H 20) 106.50 0.000027 -0.03 106.47 + 58. A(H 21,C 8,H 22) 104.71 -0.000208 0.12 104.83 + 59. A(C 7,C 8,C 9) 111.97 0.000154 -0.02 111.94 + 60. A(C 9,C 8,H 22) 109.62 -0.000011 0.01 109.63 + 61. A(C 7,C 8,H 22) 110.60 0.000087 -0.02 110.57 + 62. A(C 9,C 8,H 21) 109.41 0.000037 -0.06 109.35 + 63. A(C 7,C 8,H 21) 110.28 -0.000083 -0.02 110.26 + 64. A(C 0,C 9,C 8) 123.51 -0.000027 0.02 123.53 + 65. A(C 8,C 9,H 23) 117.38 -0.000049 0.00 117.39 + 66. A(C 0,C 9,H 23) 119.10 0.000076 -0.03 119.07 + 67. D(C 6,C 1,C 0,H 10) 167.34 -0.000090 0.01 167.35 + 68. D(C 6,C 1,C 0,C 9) -13.68 -0.000112 0.03 -13.64 + 69. D(C 2,C 1,C 0,H 10) 41.98 0.000091 -0.10 41.88 + 70. D(H 11,C 1,C 0,C 9) 103.31 0.000102 -0.09 103.22 + 71. D(C 2,C 1,C 0,C 9) -139.04 0.000069 -0.08 -139.12 + 72. D(C 3,C 2,C 1,C 6) -107.94 0.000013 0.04 -107.89 + 73. D(C 3,C 2,C 1,C 0) 17.82 -0.000034 0.12 17.93 + 74. D(H 12,C 2,C 1,C 6) 69.24 0.000022 0.00 69.25 + 75. D(C 3,C 2,C 1,H 11) 136.11 -0.000040 0.10 136.21 + 76. D(H 12,C 2,C 1,C 0) -165.00 -0.000024 0.08 -164.92 + 77. D(H 13,C 3,C 2,H 12) -178.88 0.000001 -0.01 -178.89 + 78. D(H 13,C 3,C 2,C 1) -1.77 0.000005 -0.05 -1.82 + 79. D(C 4,C 3,C 2,H 12) 0.75 -0.000001 -0.00 0.75 + 80. D(C 4,C 3,C 2,C 1) 177.86 0.000002 -0.04 177.82 + 81. D(C 5,C 4,C 3,C 2) -179.59 -0.000005 0.03 -179.56 + 82. D(H 14,C 4,C 3,H 13) -179.99 -0.000003 0.02 -179.98 + 83. D(H 14,C 4,C 3,C 2) 0.37 -0.000000 0.01 0.38 + 84. D(C 5,C 4,C 3,H 13) 0.05 -0.000007 0.03 0.08 + 85. D(H 16,C 5,C 4,H 14) 179.98 0.000001 0.00 179.98 + 86. D(H 16,C 5,C 4,C 3) -0.07 0.000006 -0.01 -0.08 + 87. D(H 15,C 5,C 4,H 14) -0.09 0.000004 -0.00 -0.09 + 88. D(H 15,C 5,C 4,C 3) 179.87 0.000009 -0.02 179.85 + 89. D(H 17,C 6,C 1,H 11) 50.63 0.000004 -0.08 50.55 + 90. D(H 17,C 6,C 1,C 2) -64.79 0.000010 -0.08 -64.87 + 91. D(H 17,C 6,C 1,C 0) 167.77 0.000189 -0.18 167.60 + 92. D(C 7,C 6,C 1,H 11) -73.05 -0.000072 -0.02 -73.07 + 93. D(C 7,C 6,C 1,C 2) 171.53 -0.000067 -0.02 171.51 + 94. D(C 7,C 6,C 1,C 0) 44.09 0.000113 -0.11 43.98 + 95. D(C 8,C 7,C 6,H 18) 58.43 -0.000108 0.14 58.57 + 96. D(C 8,C 7,C 6,H 17) 176.04 0.000085 0.04 176.08 + 97. D(C 8,C 7,C 6,C 1) -61.11 0.000022 0.06 -61.06 + 98. D(H 19,C 7,C 6,H 18) -64.50 -0.000163 0.15 -64.35 + 99. D(H 19,C 7,C 6,H 17) 53.11 0.000030 0.05 53.17 + 100. D(H 19,C 7,C 6,C 1) 175.96 -0.000033 0.07 176.03 + 101. D(H 21,C 8,C 7,H 20) 162.35 0.000009 0.07 162.42 + 102. D(H 21,C 8,C 7,H 19) 45.50 -0.000071 0.12 45.63 + 103. D(H 21,C 8,C 7,C 6) -77.40 -0.000108 0.13 -77.27 + 104. D(C 9,C 8,C 7,H 20) -75.57 0.000104 -0.03 -75.60 + 105. D(C 9,C 8,C 7,H 19) 167.58 0.000024 0.02 167.60 + 106. D(C 9,C 8,C 7,C 6) 44.68 -0.000013 0.03 44.71 + 107. D(H 23,C 9,C 8,H 21) -72.70 0.000024 -0.11 -72.81 + 108. D(H 23,C 9,C 8,C 7) 164.73 -0.000000 -0.03 164.70 + 109. D(C 0,C 9,C 8,H 22) -137.51 -0.000151 -0.07 -137.58 + 110. D(C 0,C 9,C 8,H 21) 108.19 0.000083 -0.19 108.00 + 111. D(C 0,C 9,C 8,C 7) -14.38 0.000059 -0.11 -14.49 + 112. D(H 23,C 9,C 0,H 10) -1.49 -0.000006 0.03 -1.46 + 113. D(H 23,C 9,C 0,C 1) 179.55 0.000020 0.01 179.56 + 114. D(C 8,C 9,C 0,H 10) 177.61 -0.000068 0.11 177.71 + 115. D(C 8,C 9,C 0,C 1) -1.35 -0.000041 0.09 -1.26 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.653 %) +Internal coordinates : 0.000 s ( 0.777 %) +B/P matrices and projection : 0.001 s (38.545 %) +Hessian update/contruction : 0.000 s ( 9.543 %) +Making the step : 0.001 s (32.204 %) +Converting the step to Cartesian: 0.000 s ( 3.077 %) +Storing new data : 0.000 s ( 0.777 %) +Checking convergence : 0.000 s ( 1.150 %) +Final printing : 0.000 s (13.273 %) +Total time : 0.003 s + +Time for energy+gradient : 5.879 s +Time for complete geometry iter : 6.446 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 11 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.647249 -1.099058 0.857000 + C 0.317833 -0.824092 -0.592792 + C -1.127408 -0.469460 -0.839380 + C -2.022900 -0.052856 0.090154 + C -3.395580 0.320141 -0.210758 + C -4.297277 0.745381 0.704330 + C 1.249083 0.269123 -1.177121 + C 2.706591 0.044297 -0.761479 + C 2.857323 0.100764 0.764637 + C 1.773866 -0.676445 1.466000 + H -0.085591 -1.696562 1.425586 + H 0.513980 -1.765001 -1.165617 + H -1.453168 -0.519011 -1.895433 + H -1.707509 0.019888 1.146810 + H -3.701646 0.243593 -1.270523 + H -5.324797 1.017571 0.419713 + H -4.030652 0.834761 1.770611 + H 1.147679 0.298661 -2.281966 + H 0.902888 1.256505 -0.800015 + H 3.367914 0.792539 -1.245290 + H 3.039212 -0.952910 -1.125704 + H 2.839412 1.159648 1.115769 + H 3.853447 -0.284772 1.073566 + H 1.930050 -0.916795 2.531899 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 1.223123 -2.076919 1.619494 + 1 C 6.0000 0 12.011 0.600618 -1.557308 -1.120214 + 2 C 6.0000 0 12.011 -2.130493 -0.887151 -1.586198 + 3 C 6.0000 0 12.011 -3.822726 -0.099884 0.170366 + 4 C 6.0000 0 12.011 -6.416717 0.604979 -0.398275 + 5 C 6.0000 0 12.011 -8.120677 1.408566 1.330991 + 6 C 6.0000 0 12.011 2.360425 0.508569 -2.224437 + 7 C 6.0000 0 12.011 5.114715 0.083709 -1.438987 + 8 C 6.0000 0 12.011 5.399558 0.190417 1.444955 + 9 C 6.0000 0 12.011 3.352120 -1.278296 2.770339 + 10 H 1.0000 0 1.008 -0.161744 -3.206038 2.693967 + 11 H 1.0000 0 1.008 0.971281 -3.335369 -2.202696 + 12 H 1.0000 0 1.008 -2.746090 -0.980789 -3.581850 + 13 H 1.0000 0 1.008 -3.226724 0.037582 2.167157 + 14 H 1.0000 0 1.008 -6.995097 0.460324 -2.400940 + 15 H 1.0000 0 1.008 -10.062408 1.922930 0.793143 + 16 H 1.0000 0 1.008 -7.616828 1.577470 3.345970 + 17 H 1.0000 0 1.008 2.168799 0.564387 -4.312291 + 18 H 1.0000 0 1.008 1.706210 2.374449 -1.511809 + 19 H 1.0000 0 1.008 6.364435 1.497681 -2.353258 + 20 H 1.0000 0 1.008 5.743279 -1.800739 -2.127272 + 21 H 1.0000 0 1.008 5.365710 2.191418 2.108499 + 22 H 1.0000 0 1.008 7.281960 -0.538141 2.028746 + 23 H 1.0000 0 1.008 3.647266 -1.732492 4.784595 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.511957723563 0.00000000 0.00000000 + C 2 1 0 1.508407391062 114.09558525 0.00000000 + C 3 2 1 1.356280520575 126.35478032 17.93240198 + C 4 3 2 1.453934910997 124.07751750 177.81765565 + C 5 4 3 1.353245442212 124.73257446 180.43697071 + C 2 1 3 1.550414500085 111.02390281 125.48005961 + C 7 2 1 1.532198990013 111.44839788 43.97283220 + C 8 7 2 1.534581425484 110.96585629 298.95038258 + C 1 2 3 1.348610157495 123.91960709 220.88099217 + H 1 2 3 1.103338756013 116.61014216 41.87821224 + H 2 1 3 1.118888670226 107.44448786 242.33391423 + H 3 2 1 1.106265503725 115.31927739 195.07571938 + H 4 3 2 1.105117482331 119.14943441 358.18053327 + H 5 4 3 1.105729308590 116.22715291 0.37917268 + H 6 5 4 1.100404826955 121.66918681 179.84983797 + H 6 5 4 1.102738657263 121.21320748 359.91967975 + H 7 2 1 1.109881671676 109.81980713 167.59502483 + H 7 2 1 1.112197373409 108.13324290 283.52829663 + H 8 7 2 1.109633720882 110.46947400 176.03513018 + H 8 7 2 1.112527812333 109.09391503 59.32827875 + H 9 8 7 1.115728742980 110.26239088 282.73269856 + H 9 8 7 1.111907499572 110.58162467 167.25679499 + H 10 1 2 1.103767027908 119.08160628 179.56552800 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.857186023602 0.00000000 0.00000000 + C 2 1 0 2.850476867489 114.09558525 0.00000000 + C 3 2 1 2.562998744660 126.35478032 17.93240198 + C 4 3 2 2.747538798331 124.07751750 177.81765565 + C 5 4 3 2.557263277757 124.73257446 180.43697071 + C 2 1 3 2.929858799221 111.02390281 125.48005961 + C 7 2 1 2.895436473796 111.44839788 43.97283220 + C 8 7 2 2.899938624368 110.96585629 298.95038258 + C 1 2 3 2.548503859091 123.91960709 220.88099217 + H 1 2 3 2.085008081806 116.61014216 41.87821224 + H 2 1 3 2.114393161074 107.44448786 242.33391423 + H 3 2 1 2.090538833444 115.31927739 195.07571938 + H 4 3 2 2.088369387414 119.14943441 358.18053327 + H 5 4 3 2.089525571484 116.22715291 0.37917268 + H 6 5 4 2.079463759389 121.66918681 179.84983797 + H 6 5 4 2.083874059515 121.21320748 359.91967975 + H 7 2 1 2.097372400526 109.81980713 167.59502483 + H 7 2 1 2.101748442609 108.13324290 283.52829663 + H 8 7 2 2.096903841432 110.46947400 176.03513018 + H 8 7 2 2.102372881680 109.09391503 59.32827875 + H 9 8 7 2.108421763976 110.26239088 282.73269856 + H 9 8 7 2.101200660444 110.58162467 167.25679499 + H 10 1 2 2.085817398399 119.08160628 179.56552800 + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 24 +Number of basis functions ... 210 +Number of shells ... 102 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 644 + # of shells in Aux-J ... 220 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 5253 +Shell pairs after pre-screening ... 4624 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 11550 + la=0 lb=0: 1540 shell pairs + la=1 lb=0: 1740 shell pairs + la=1 lb=1: 513 shell pairs + la=2 lb=0: 502 shell pairs + la=2 lb=1: 284 shell pairs + la=2 lb=2: 45 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.52 + MB left = 4086.48 + MB needed = 0.68 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 486.600364400448 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.631e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.006 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 104759 +Total number of batches ... 1650 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4365 +Grids setup in 0.5 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.5 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 27.5 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 12.4 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 1 -388.6297195417588455 0.00e+00 8.82e-05 6.11e-04 4.44e-05 0.3 + *** Restarting incremental Fock matrix formation *** + 2 -388.6297235121941185 -3.97e-06 3.73e-05 1.73e-04 4.45e-05 0.2 + 3 -388.6297238147988082 -3.03e-07 2.54e-05 2.93e-04 6.34e-05 0.2 + 4 -388.6297236637225296 1.51e-07 1.89e-05 2.22e-04 1.37e-04 0.2 + 5 -388.6297238582784530 -1.95e-07 9.53e-06 7.30e-05 1.48e-05 0.2 + 6 -388.6297238390130815 1.93e-08 6.23e-06 6.27e-05 2.94e-05 0.2 + 7 -388.6297238640180467 -2.50e-08 3.33e-06 2.79e-05 5.92e-06 0.1 + 8 -388.6297238590325378 4.99e-09 2.20e-06 1.66e-05 9.04e-06 0.2 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -388.62972386173624 Eh -10575.15242 eV + +Components: +Nuclear Repulsion : 486.60036440044780 Eh 13241.06908 eV +Electronic Energy : -875.23008826218404 Eh -23816.22149 eV +One Electron Energy: -1487.40732891366451 Eh -40474.41110 eV +Two Electron Energy: 612.17724065148047 Eh 16658.18960 eV + +Virial components: +Potential Energy : -772.52710615873980 Eh -21021.53127 eV +Kinetic Energy : 383.89738229700350 Eh 10446.37886 eV +Virial Ratio : 2.01232710037359 + +DFT components: +N(Alpha) : 37.000036049837 electrons +N(Beta) : 37.000036049837 electrons +N(Total) : 74.000072099673 electrons +E(X) : -56.319854693642 Eh +E(C) : -2.426716325944 Eh +E(XC) : -58.746571019586 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -4.9855e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.6623e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.2042e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 5.0149e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 9.0390e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.2498e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 2 sec +Finished LeanSCF after 2.2 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 13.6 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.023153998 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.652877859958 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) +XC gradient ... done ( 0.7 sec) +Dispersion correction ... done ( 0.1 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000006816 -0.000289859 0.000288795 + 2 C : -0.000036830 -0.000180673 -0.000176427 + 3 C : -0.000240901 -0.000112309 -0.000268246 + 4 C : -0.000382477 0.000030160 0.000029082 + 5 C : -0.000326140 0.000080597 -0.000029013 + 6 C : -0.000299416 0.000112837 0.000129274 + 7 C : 0.000151313 0.000166648 -0.000347475 + 8 C : 0.000377666 0.000096043 -0.000189256 + 9 C : 0.000378344 0.000117568 0.000184813 + 10 C : 0.000256541 -0.000114237 0.000450767 + 11 H : -0.000005699 -0.000109298 0.000110308 + 12 H : -0.000026853 -0.000092574 -0.000070247 + 13 H : -0.000064338 -0.000025184 -0.000092204 + 14 H : -0.000106993 0.000021033 0.000039820 + 15 H : -0.000072908 0.000018180 -0.000011795 + 16 H : -0.000054441 0.000020339 0.000014993 + 17 H : -0.000068908 0.000027705 0.000033610 + 18 H : 0.000039056 0.000046562 -0.000137697 + 19 H : 0.000048226 0.000095386 -0.000080901 + 20 H : 0.000094577 0.000051461 -0.000060580 + 21 H : 0.000107570 0.000000161 -0.000061700 + 22 H : 0.000091442 0.000060099 0.000063222 + 23 H : 0.000101819 0.000009068 0.000050262 + 24 H : 0.000032533 -0.000029713 0.000130594 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Norm of the Dispersion gradient ... 0.0013374071 +RMS gradient ... 0.0001576149 +MAX gradient ... 0.0004507674 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000028062 0.000042019 0.000251732 + 2 C : 0.000303126 -0.000316105 -0.000159613 + 3 C : -0.000179965 0.000068810 -0.000137608 + 4 C : -0.000257885 0.000078834 0.000131163 + 5 C : 0.000154536 -0.000046805 -0.000112737 + 6 C : 0.000063141 -0.000005232 0.000096328 + 7 C : -0.000115508 0.000154964 -0.000293044 + 8 C : 0.000213999 0.000190978 0.000103788 + 9 C : -0.000094168 -0.000092328 -0.000031737 + 10 C : -0.000020004 -0.000029044 0.000039050 + 11 H : -0.000052703 -0.000023977 -0.000060115 + 12 H : -0.000052133 0.000038131 -0.000016748 + 13 H : 0.000069330 -0.000016993 -0.000024589 + 14 H : 0.000016020 -0.000005952 0.000042991 + 15 H : -0.000004679 0.000009175 -0.000023065 + 16 H : -0.000048151 0.000017700 0.000019290 + 17 H : -0.000074333 0.000030448 0.000042018 + 18 H : -0.000024774 -0.000020094 0.000007183 + 19 H : 0.000035854 -0.000050367 0.000133380 + 20 H : -0.000007322 -0.000062937 -0.000053724 + 21 H : -0.000046880 -0.000016233 -0.000043533 + 22 H : 0.000077529 -0.000003568 0.000001899 + 23 H : -0.000015754 0.000039630 0.000079196 + 24 H : 0.000032660 0.000018947 0.000008495 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0003315293 0.0000861801 -0.0002832363 + +Norm of the Cartesian gradient ... 0.0008940779 +RMS gradient ... 0.0001053681 +MAX gradient ... 0.0003161051 + +------- +TIMINGS +------- + +Total SCF gradient time .... 1.035 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.048 sec ( 4.7%) +RI-J Coulomb gradient .... 0.227 sec ( 21.9%) +XC gradient .... 0.701 sec ( 67.8%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.1 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 24 +Number of internal coordinates .... 115 +Current Energy .... -388.652877860 Eh +Current gradient norm .... 0.000894078 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.700 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999968930 +Lowest eigenvalues of augmented Hessian: + -0.000002588 0.003497743 0.013809032 0.016458837 0.019499437 +Length of the computed step .... 0.007883025 +The final length of the internal step .... 0.007883025 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0007350958 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0012879676 RMS(Int)= 0.0007351041 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000001294 +Previously predicted energy change .... -0.000003590 +Actually observed energy change .... -0.000004853 +Ratio of predicted to observed change .... 1.351597751 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000048529 0.0000050000 YES + RMS gradient 0.0000600399 0.0001000000 YES + MAX gradient 0.0002745835 0.0003000000 YES + RMS step 0.0007350958 0.0020000000 YES + MAX step 0.0029674562 0.0040000000 YES + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0005 Max(Angles) 0.07 + Max(Dihed) 0.17 Max(Improp) 0.00 + --------------------------------------------------------------------- + + ***********************HURRAY******************** + *** THE OPTIMIZATION HAS CONVERGED *** + ************************************************* + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + + --- Optimized Parameters --- + (Angstroem and degrees) + + Definition OldVal dE/dq Step FinalVal + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.5120 0.000177 -0.0002 1.5118 + 2. B(C 2,C 1) 1.5084 0.000275 -0.0005 1.5079 + 3. B(C 3,C 2) 1.3563 0.000248 -0.0001 1.3562 + 4. B(C 4,C 3) 1.4539 -0.000087 0.0001 1.4540 + 5. B(C 5,C 4) 1.3532 0.000154 -0.0001 1.3532 + 6. B(C 6,C 1) 1.5504 0.000122 -0.0001 1.5503 + 7. B(C 7,C 6) 1.5322 0.000140 -0.0003 1.5319 + 8. B(C 8,C 7) 1.5346 0.000097 0.0000 1.5346 + 9. B(C 9,C 8) 1.5066 0.000035 0.0000 1.5066 + 10. B(C 9,C 0) 1.3486 0.000017 -0.0000 1.3486 + 11. B(H 10,C 0) 1.1033 0.000016 -0.0000 1.1033 + 12. B(H 11,C 1) 1.1189 -0.000032 0.0001 1.1190 + 13. B(H 12,C 2) 1.1063 0.000003 0.0000 1.1063 + 14. B(H 13,C 3) 1.1051 0.000045 -0.0000 1.1051 + 15. B(H 14,C 4) 1.1057 0.000024 -0.0000 1.1057 + 16. B(H 15,C 5) 1.1004 0.000045 -0.0001 1.1003 + 17. B(H 16,C 5) 1.1027 0.000022 -0.0000 1.1027 + 18. B(H 17,C 6) 1.1099 -0.000004 0.0000 1.1099 + 19. B(H 18,C 6) 1.1122 -0.000013 0.0000 1.1122 + 20. B(H 19,C 7) 1.1096 -0.000023 0.0000 1.1097 + 21. B(H 20,C 7) 1.1125 0.000015 -0.0000 1.1125 + 22. B(H 21,C 8) 1.1157 0.000001 -0.0000 1.1157 + 23. B(H 22,C 8) 1.1119 -0.000008 -0.0000 1.1119 + 24. B(H 23,C 9) 1.1038 0.000009 -0.0000 1.1038 + 25. A(C 1,C 0,H 10) 116.61 -0.000067 0.03 116.64 + 26. A(C 1,C 0,C 9) 123.92 -0.000024 0.01 123.93 + 27. A(C 9,C 0,H 10) 119.46 0.000091 -0.04 119.42 + 28. A(C 0,C 1,H 11) 107.44 0.000047 -0.04 107.40 + 29. A(C 0,C 1,C 2) 114.10 -0.000057 0.03 114.13 + 30. A(C 2,C 1,C 6) 110.37 -0.000033 0.05 110.42 + 31. A(C 6,C 1,H 11) 107.14 0.000022 -0.04 107.10 + 32. A(C 2,C 1,H 11) 106.38 -0.000000 -0.00 106.37 + 33. A(C 0,C 1,C 6) 111.02 0.000027 0.00 111.03 + 34. A(C 3,C 2,H 12) 118.27 0.000076 -0.03 118.24 + 35. A(C 1,C 2,H 12) 115.32 -0.000087 0.03 115.35 + 36. A(C 1,C 2,C 3) 126.35 0.000011 -0.00 126.35 + 37. A(C 2,C 3,C 4) 124.08 0.000011 0.00 124.08 + 38. A(C 4,C 3,H 13) 116.77 -0.000000 -0.01 116.76 + 39. A(C 2,C 3,H 13) 119.15 -0.000011 0.01 119.16 + 40. A(C 5,C 4,H 14) 119.04 0.000010 0.00 119.04 + 41. A(C 3,C 4,H 14) 116.23 0.000009 -0.01 116.22 + 42. A(C 3,C 4,C 5) 124.73 -0.000019 0.01 124.74 + 43. A(H 15,C 5,H 16) 117.12 -0.000081 0.03 117.15 + 44. A(C 4,C 5,H 16) 121.21 0.000103 -0.04 121.17 + 45. A(C 4,C 5,H 15) 121.67 -0.000022 0.00 121.67 + 46. A(C 1,C 6,C 7) 111.45 -0.000042 0.03 111.48 + 47. A(C 7,C 6,H 18) 109.54 -0.000106 0.05 109.59 + 48. A(C 1,C 6,H 18) 108.13 0.000004 0.02 108.16 + 49. A(C 7,C 6,H 17) 111.15 0.000045 -0.06 111.10 + 50. A(C 1,C 6,H 17) 109.82 0.000002 0.01 109.83 + 51. A(H 17,C 6,H 18) 106.59 0.000101 -0.06 106.52 + 52. A(C 6,C 7,H 19) 110.47 0.000020 -0.02 110.45 + 53. A(C 8,C 7,H 20) 109.22 0.000052 -0.01 109.21 + 54. A(C 6,C 7,H 20) 109.09 -0.000059 0.03 109.13 + 55. A(C 8,C 7,H 19) 110.50 0.000042 -0.04 110.47 + 56. A(C 6,C 7,C 8) 110.97 -0.000040 0.03 111.00 + 57. A(H 19,C 7,H 20) 106.47 -0.000016 -0.01 106.46 + 58. A(H 21,C 8,H 22) 104.83 -0.000069 0.07 104.90 + 59. A(C 7,C 8,C 9) 111.92 0.000090 -0.03 111.89 + 60. A(C 9,C 8,H 22) 109.64 -0.000046 0.02 109.65 + 61. A(C 7,C 8,H 22) 110.58 0.000061 -0.03 110.56 + 62. A(C 9,C 8,H 21) 109.36 0.000007 -0.02 109.34 + 63. A(C 7,C 8,H 21) 110.26 -0.000054 0.00 110.26 + 64. A(C 0,C 9,C 8) 123.52 -0.000018 0.01 123.52 + 65. A(C 8,C 9,H 23) 117.40 -0.000036 0.01 117.41 + 66. A(C 0,C 9,H 23) 119.08 0.000053 -0.02 119.06 + 67. D(C 6,C 1,C 0,H 10) 167.36 -0.000038 0.03 167.39 + 68. D(C 6,C 1,C 0,C 9) -13.64 -0.000042 0.03 -13.61 + 69. D(C 2,C 1,C 0,H 10) 41.88 0.000030 -0.06 41.82 + 70. D(H 11,C 1,C 0,C 9) 103.21 0.000028 -0.04 103.17 + 71. D(C 2,C 1,C 0,C 9) -139.12 0.000026 -0.06 -139.18 + 72. D(C 3,C 2,C 1,C 6) -107.89 0.000009 0.02 -107.87 + 73. D(C 3,C 2,C 1,C 0) 17.93 -0.000026 0.08 18.02 + 74. D(H 12,C 2,C 1,C 6) 69.25 0.000009 0.01 69.26 + 75. D(C 3,C 2,C 1,H 11) 136.21 -0.000000 0.05 136.26 + 76. D(H 12,C 2,C 1,C 0) -164.92 -0.000026 0.08 -164.85 + 77. D(H 13,C 3,C 2,H 12) -178.89 -0.000007 0.00 -178.89 + 78. D(H 13,C 3,C 2,C 1) -1.82 -0.000010 -0.00 -1.82 + 79. D(C 4,C 3,C 2,H 12) 0.75 -0.000011 0.01 0.76 + 80. D(C 4,C 3,C 2,C 1) 177.82 -0.000015 0.01 177.83 + 81. D(C 5,C 4,C 3,C 2) -179.56 0.000001 0.01 -179.55 + 82. D(H 14,C 4,C 3,H 13) -179.98 -0.000003 0.02 -179.96 + 83. D(H 14,C 4,C 3,C 2) 0.38 0.000001 0.01 0.38 + 84. D(C 5,C 4,C 3,H 13) 0.08 -0.000004 0.02 0.10 + 85. D(H 16,C 5,C 4,H 14) 179.98 0.000002 -0.00 179.98 + 86. D(H 16,C 5,C 4,C 3) -0.08 0.000003 -0.01 -0.09 + 87. D(H 15,C 5,C 4,H 14) -0.09 0.000002 -0.00 -0.10 + 88. D(H 15,C 5,C 4,C 3) 179.85 0.000003 -0.01 179.84 + 89. D(H 17,C 6,C 1,H 11) 50.55 -0.000011 -0.05 50.50 + 90. D(H 17,C 6,C 1,C 2) -64.87 -0.000006 -0.05 -64.91 + 91. D(H 17,C 6,C 1,C 0) 167.60 0.000074 -0.13 167.47 + 92. D(C 7,C 6,C 1,H 11) -73.07 -0.000041 -0.01 -73.08 + 93. D(C 7,C 6,C 1,C 2) 171.51 -0.000036 -0.01 171.50 + 94. D(C 7,C 6,C 1,C 0) 43.97 0.000044 -0.08 43.89 + 95. D(C 8,C 7,C 6,H 18) 58.57 -0.000060 0.13 58.70 + 96. D(C 8,C 7,C 6,H 17) 176.09 0.000025 0.05 176.14 + 97. D(C 8,C 7,C 6,C 1) -61.05 0.000030 0.05 -61.00 + 98. D(H 19,C 7,C 6,H 18) -64.35 -0.000101 0.17 -64.18 + 99. D(H 19,C 7,C 6,H 17) 53.17 -0.000015 0.09 53.26 + 100. D(H 19,C 7,C 6,C 1) 176.04 -0.000010 0.09 176.12 + 101. D(H 21,C 8,C 7,H 20) 162.43 0.000011 0.01 162.44 + 102. D(H 21,C 8,C 7,H 19) 45.63 -0.000025 0.04 45.67 + 103. D(H 21,C 8,C 7,C 6) -77.27 -0.000053 0.06 -77.20 + 104. D(C 9,C 8,C 7,H 20) -75.60 0.000043 -0.05 -75.64 + 105. D(C 9,C 8,C 7,H 19) 167.60 0.000007 -0.01 167.59 + 106. D(C 9,C 8,C 7,C 6) 44.71 -0.000020 0.01 44.72 + 107. D(H 23,C 9,C 8,H 21) -72.81 0.000012 -0.07 -72.88 + 108. D(H 23,C 9,C 8,C 7) 164.70 0.000015 -0.03 164.67 + 109. D(C 0,C 9,C 8,H 22) -137.58 -0.000074 -0.03 -137.60 + 110. D(C 0,C 9,C 8,H 21) 108.00 0.000030 -0.10 107.89 + 111. D(C 0,C 9,C 8,C 7) -14.49 0.000033 -0.07 -14.56 + 112. D(H 23,C 9,C 0,H 10) -1.46 -0.000001 0.02 -1.44 + 113. D(H 23,C 9,C 0,C 1) 179.57 0.000005 0.02 179.59 + 114. D(C 8,C 9,C 0,H 10) 177.72 -0.000020 0.05 177.77 + 115. D(C 8,C 9,C 0,C 1) -1.26 -0.000014 0.05 -1.20 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.718 %) +Internal coordinates : 0.000 s ( 0.784 %) +B/P matrices and projection : 0.001 s (38.590 %) +Hessian update/contruction : 0.000 s ( 9.729 %) +Making the step : 0.001 s (32.648 %) +Converting the step to Cartesian: 0.000 s ( 2.906 %) +Storing new data : 0.000 s ( 0.816 %) +Checking convergence : 0.000 s ( 1.077 %) +Final printing : 0.000 s (12.733 %) +Total time : 0.003 s + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 11 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.647379 -1.099217 0.856867 + C 0.317340 -0.823428 -0.592442 + C -1.127542 -0.469481 -0.839018 + C -2.022904 -0.052382 0.090267 + C -3.395855 0.319892 -0.210653 + C -4.297496 0.745811 0.704061 + C 1.249144 0.269017 -1.176946 + C 2.706314 0.044601 -0.761169 + C 2.857562 0.100621 0.764947 + C 1.774394 -0.677528 1.465739 + H -0.085060 -1.696685 1.426001 + H 0.513810 -1.764348 -1.165304 + H -1.453908 -0.519712 -1.894852 + H -1.707504 0.021282 1.146825 + H -3.701995 0.242145 -1.270300 + H -5.325061 1.017500 0.419382 + H -4.030095 0.836075 1.770053 + H 1.148871 0.297636 -2.281968 + H 0.902379 1.257130 -0.802162 + H 3.367200 0.793726 -1.244323 + H 3.040069 -0.952043 -1.125828 + H 2.838334 1.159287 1.116549 + H 3.853951 -0.284909 1.072922 + H 1.930670 -0.919082 2.531350 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 1.223370 -2.077219 1.619244 + 1 C 6.0000 0 12.011 0.599685 -1.556054 -1.119554 + 2 C 6.0000 0 12.011 -2.130745 -0.887190 -1.585514 + 3 C 6.0000 0 12.011 -3.822734 -0.098987 0.170581 + 4 C 6.0000 0 12.011 -6.417237 0.604509 -0.398077 + 5 C 6.0000 0 12.011 -8.121090 1.409378 1.330483 + 6 C 6.0000 0 12.011 2.360540 0.508368 -2.224106 + 7 C 6.0000 0 12.011 5.114192 0.084283 -1.438401 + 8 C 6.0000 0 12.011 5.400010 0.190146 1.445539 + 9 C 6.0000 0 12.011 3.353119 -1.280342 2.769846 + 10 H 1.0000 0 1.008 -0.160740 -3.206270 2.694752 + 11 H 1.0000 0 1.008 0.970960 -3.334135 -2.202105 + 12 H 1.0000 0 1.008 -2.747489 -0.982113 -3.580752 + 13 H 1.0000 0 1.008 -3.226715 0.040216 2.167185 + 14 H 1.0000 0 1.008 -6.995757 0.457588 -2.400519 + 15 H 1.0000 0 1.008 -10.062907 1.922796 0.792517 + 16 H 1.0000 0 1.008 -7.615776 1.579953 3.344915 + 17 H 1.0000 0 1.008 2.171051 0.562451 -4.312294 + 18 H 1.0000 0 1.008 1.705250 2.375631 -1.515866 + 19 H 1.0000 0 1.008 6.363086 1.499924 -2.351430 + 20 H 1.0000 0 1.008 5.744898 -1.799101 -2.127507 + 21 H 1.0000 0 1.008 5.363674 2.190735 2.109971 + 22 H 1.0000 0 1.008 7.282911 -0.538399 2.027529 + 23 H 1.0000 0 1.008 3.648438 -1.736814 4.783558 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.511781439017 0.00000000 0.00000000 + C 2 1 0 1.507899438187 114.12785364 0.00000000 + C 3 2 1 1.356177190313 126.35319683 18.01677109 + C 4 3 2 1.454007429898 124.07906865 177.82608616 + C 5 4 3 1.353168489166 124.74049046 180.44661884 + C 2 1 3 1.550271192556 111.02573614 125.57070719 + C 7 2 1 1.531854362521 111.48048163 43.88858227 + C 8 7 2 1.534614731827 110.99723494 299.00111747 + C 1 2 3 1.348595210329 123.93339150 220.82158297 + H 1 2 3 1.103335328941 116.63954822 41.82119593 + H 2 1 3 1.118973300767 107.40160212 242.34892385 + H 3 2 1 1.106265970931 115.34686647 195.15351240 + H 4 3 2 1.105086798221 119.15705849 358.17715869 + H 5 4 3 1.105719923960 116.21673917 0.38421663 + H 6 5 4 1.100340104452 121.67342251 179.84022631 + H 6 5 4 1.102718759865 121.17499892 359.91103047 + H 7 2 1 1.109930637365 109.83029273 167.46813059 + H 7 2 1 1.112239369447 108.15555242 283.34405764 + H 8 7 2 1.109683365513 110.45374449 176.12244079 + H 8 7 2 1.112505113002 109.12633864 59.41274029 + H 9 8 7 1.115691324696 110.26347585 282.79559668 + H 9 8 7 1.111877390129 110.55560595 167.25074272 + H 10 1 2 1.103764680309 119.06297618 179.58737431 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.856852894087 0.00000000 0.00000000 + C 2 1 0 2.849516975668 114.12785364 0.00000000 + C 3 2 1 2.562803478762 126.35319683 18.01677109 + C 4 3 2 2.747675839195 124.07906865 177.82608616 + C 5 4 3 2.557117857575 124.74049046 180.44661884 + C 2 1 3 2.929587987238 111.02573614 125.57070719 + C 7 2 1 2.894785222218 111.48048163 43.88858227 + C 8 7 2 2.900001564234 110.99723494 299.00111747 + C 1 2 3 2.548475613041 123.93339150 220.82158297 + H 1 2 3 2.085001605578 116.63954822 41.82119593 + H 2 1 3 2.114553089620 107.40160212 242.34892385 + H 3 2 1 2.090539716336 115.34686647 195.15351240 + H 4 3 2 2.088311402850 119.15705849 358.17715869 + H 5 4 3 2.089507837104 116.21673917 0.38421663 + H 6 5 4 2.079341451585 121.67342251 179.84022631 + H 6 5 4 2.083836458883 121.17499892 359.91103047 + H 7 2 1 2.097464932268 109.83029273 167.46813059 + H 7 2 1 2.101827803621 108.15555242 283.34405764 + H 8 7 2 2.096997656187 110.45374449 176.12244079 + H 8 7 2 2.102329986161 109.12633864 59.41274029 + H 9 8 7 2.108351053668 110.26347585 282.79559668 + H 9 8 7 2.101143761843 110.55560595 167.25074272 + H 10 1 2 2.085812962079 119.06297618 179.58737431 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} + Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H basis set group => 2 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H basis set group => 2 + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS + -- RI-GTO INTEGRALS CHOSEN -- +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 24 +Number of basis functions ... 210 +Number of shells ... 102 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 644 + # of shells in Aux-J ... 220 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 102 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 5253 +Shell pairs after pre-screening ... 4624 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 11551 + la=0 lb=0: 1540 shell pairs + la=1 lb=0: 1740 shell pairs + la=1 lb=1: 513 shell pairs + la=2 lb=0: 502 shell pairs + la=2 lb=1: 284 shell pairs + la=2 lb=2: 45 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.52 + MB left = 4086.48 + MB needed = 0.68 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 486.609985204219 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.628e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.007 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 104761 +Total number of batches ... 1650 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4365 +Grids setup in 0.4 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.5 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 27.5 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... PBE + PBE kappa parameter XKappa .... 0.804000 + PBE mue parameter XMuePBE .... 0.219520 + Correlation Functional Correlation .... PBE + PBE beta parameter CBetaPBE .... 0.066725 + LDA part of GGA corr. LDAOpt .... PW91-LDA + Gradients option PostSCFGGA .... off + NL short-range parameter .... 6.400000 + RI-approximation to the Coulomb term is turned on + Number of AuxJ basis functions .... 644 + + +General Settings: + Integral files IntName .... orca + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 74 + Basis Dimension Dim .... 210 + Nuclear Repulsion ENuc .... 486.6099852042 Eh + +Convergence Acceleration: + AO-DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + MO-DIIS CNVKDIIS .... off + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 1 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 24 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold (grad. norm) .... 1.000e-05 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 1.000e-02 + NR start threshold (gradient norm) .... 1.000e-04 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Quad. conv. algorithm .... NR + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Pseudo random numbers .... off + Inactive MOs .... canonical + Orbital update algorithm .... Taylor + Preconditioner .... Diag + Full preconditioner red. dimension .... 250 + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Hessian update SOSCFHessUp .... L-BFGS + Autom. constraints SOSCFAutoConstrain .... off + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: orca.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +Occupation numbers will be reassigned to an Aufbau configuration +MOs were renormalized +MOs were reorthogonalized (Cholesky) + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.5 sec +Maximum memory used throughout the entire GUESS-calculation: 12.4 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------------------- + ORCA LEAN-SCF + memory conserving SCF solver +------------------------------------------------------------------------------------------- + +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 1 -388.6297233596384899 0.00e+00 6.56e-05 5.04e-04 4.37e-05 0.2 + *** Restarting incremental Fock matrix formation *** + 2 -388.6297255921439842 -2.23e-06 2.99e-05 1.68e-04 4.23e-05 0.2 + 3 -388.6297257138405143 -1.22e-07 2.52e-05 2.78e-04 7.17e-05 0.1 + 4 -388.6297256696528279 4.42e-08 1.85e-05 1.55e-04 8.97e-05 0.1 + 5 -388.6297257993934977 -1.30e-07 1.08e-05 1.52e-04 2.32e-05 0.1 + 6 -388.6297257696351721 2.98e-08 7.77e-06 1.06e-04 4.27e-05 0.1 + 7 -388.6297258109514701 -4.13e-08 4.01e-06 4.88e-05 4.71e-06 0.1 + 8 -388.6297258082041139 2.75e-09 2.55e-06 3.08e-05 6.63e-06 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -388.62972581324760 Eh -10575.15247 eV + +Components: +Nuclear Repulsion : 486.60998520421862 Eh 13241.33087 eV +Electronic Energy : -875.23971101746622 Eh -23816.48334 eV +One Electron Energy: -1487.42599117635700 Eh -40474.91893 eV +Two Electron Energy: 612.18628015889078 Eh 16658.43558 eV + +Virial components: +Potential Energy : -772.52925701356583 Eh -21021.58980 eV +Kinetic Energy : 383.89953120031822 Eh 10446.43733 eV +Virial Ratio : 2.01232143888829 + +DFT components: +N(Alpha) : 37.000036839029 electrons +N(Beta) : 37.000036839029 electrons +N(Total) : 74.000073678058 electrons +E(X) : -56.320359127719 Eh +E(C) : -2.426751207384 Eh +E(XC) : -58.747110335103 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -2.7474e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.0801e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.5495e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 3.7566e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 6.6350e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.3070e-05 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -9.909879 -269.6615 + 1 2.0000 -9.900532 -269.4072 + 2 2.0000 -9.900372 -269.4028 + 3 2.0000 -9.900348 -269.4022 + 4 2.0000 -9.898603 -269.3547 + 5 2.0000 -9.897744 -269.3313 + 6 2.0000 -9.895679 -269.2751 + 7 2.0000 -9.895168 -269.2612 + 8 2.0000 -9.892640 -269.1924 + 9 2.0000 -9.892502 -269.1887 + 10 2.0000 -0.759284 -20.6612 + 11 2.0000 -0.718549 -19.5527 + 12 2.0000 -0.682665 -18.5763 + 13 2.0000 -0.661642 -18.0042 + 14 2.0000 -0.630810 -17.1652 + 15 2.0000 -0.563887 -15.3441 + 16 2.0000 -0.535103 -14.5609 + 17 2.0000 -0.507235 -13.8026 + 18 2.0000 -0.487259 -13.2590 + 19 2.0000 -0.452541 -12.3143 + 20 2.0000 -0.440182 -11.9780 + 21 2.0000 -0.408789 -11.1237 + 22 2.0000 -0.402953 -10.9649 + 23 2.0000 -0.386392 -10.5143 + 24 2.0000 -0.364950 -9.9308 + 25 2.0000 -0.362000 -9.8505 + 26 2.0000 -0.348699 -9.4886 + 27 2.0000 -0.341087 -9.2814 + 28 2.0000 -0.333327 -9.0703 + 29 2.0000 -0.321097 -8.7375 + 30 2.0000 -0.300246 -8.1701 + 31 2.0000 -0.286690 -7.8012 + 32 2.0000 -0.285753 -7.7757 + 33 2.0000 -0.276641 -7.5278 + 34 2.0000 -0.266307 -7.2466 + 35 2.0000 -0.216153 -5.8818 + 36 2.0000 -0.194838 -5.3018 + 37 0.0000 -0.056543 -1.5386 + 38 0.0000 -0.019992 -0.5440 + 39 0.0000 0.033238 0.9045 + 40 0.0000 0.038303 1.0423 + 41 0.0000 0.046887 1.2759 + 42 0.0000 0.065494 1.7822 + 43 0.0000 0.070564 1.9202 + 44 0.0000 0.078612 2.1391 + 45 0.0000 0.080954 2.2029 + 46 0.0000 0.100569 2.7366 + 47 0.0000 0.105552 2.8722 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.039754 + 1 C : 0.027990 + 2 C : -0.075286 + 3 C : 0.014610 + 4 C : -0.011856 + 5 C : -0.056643 + 6 C : -0.009494 + 7 C : -0.001091 + 8 C : 0.043457 + 9 C : -0.092890 + 10 H : 0.005008 + 11 H : 0.025450 + 12 H : -0.002839 + 13 H : -0.001202 + 14 H : -0.000762 + 15 H : 0.032011 + 16 H : 0.025342 + 17 H : 0.010638 + 18 H : 0.022010 + 19 H : 0.014598 + 20 H : 0.017468 + 21 H : 0.029811 + 22 H : 0.021749 + 23 H : 0.001675 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.158269 s : 3.158269 + pz : 0.946994 p : 2.850711 + px : 0.934638 + py : 0.969079 + dz2 : 0.007472 d : 0.030773 + dxz : 0.008724 + dyz : 0.005803 + dx2y2 : 0.003939 + dxy : 0.004836 + + 1 C s : 2.963471 s : 2.963471 + pz : 1.000650 p : 2.967436 + px : 0.966655 + py : 1.000132 + dz2 : 0.008610 d : 0.041103 + dxz : 0.007415 + dyz : 0.008697 + dx2y2 : 0.009167 + dxy : 0.007214 + + 2 C s : 3.216098 s : 3.216098 + pz : 0.905072 p : 2.828169 + px : 0.934542 + py : 0.988555 + dz2 : 0.008531 d : 0.031018 + dxz : 0.008388 + dyz : 0.002804 + dx2y2 : 0.005286 + dxy : 0.006009 + + 3 C s : 3.157677 s : 3.157677 + pz : 0.922355 p : 2.795952 + px : 0.894945 + py : 0.978652 + dz2 : 0.008466 d : 0.031761 + dxz : 0.008818 + dyz : 0.003060 + dx2y2 : 0.005650 + dxy : 0.005766 + + 4 C s : 3.158347 s : 3.158347 + pz : 0.910191 p : 2.820600 + px : 0.940873 + py : 0.969536 + dz2 : 0.008966 d : 0.032910 + dxz : 0.008678 + dyz : 0.002988 + dx2y2 : 0.006085 + dxy : 0.006193 + + 5 C s : 3.133904 s : 3.133904 + pz : 0.941450 p : 2.900423 + px : 0.947632 + py : 1.011341 + dz2 : 0.007830 d : 0.022316 + dxz : 0.005795 + dyz : 0.002470 + dx2y2 : 0.003525 + dxy : 0.002695 + + 6 C s : 3.046569 s : 3.046569 + pz : 0.978661 p : 2.930612 + px : 0.952498 + py : 0.999454 + dz2 : 0.008687 d : 0.032312 + dxz : 0.004584 + dyz : 0.003458 + dx2y2 : 0.007936 + dxy : 0.007648 + + 7 C s : 3.015915 s : 3.015915 + pz : 0.988056 p : 2.952518 + px : 0.975584 + py : 0.988878 + dz2 : 0.007789 d : 0.032658 + dxz : 0.007167 + dyz : 0.005768 + dx2y2 : 0.005480 + dxy : 0.006454 + + 8 C s : 2.959873 s : 2.959873 + pz : 0.970102 p : 2.963687 + px : 0.991100 + py : 1.002485 + dz2 : 0.007695 d : 0.032982 + dxz : 0.006695 + dyz : 0.006645 + dx2y2 : 0.007520 + dxy : 0.004427 + + 9 C s : 3.176792 s : 3.176792 + pz : 0.895627 p : 2.884266 + px : 0.998975 + py : 0.989664 + dz2 : 0.008222 d : 0.031832 + dxz : 0.006974 + dyz : 0.003431 + dx2y2 : 0.006946 + dxy : 0.006260 + + 10 H s : 0.972606 s : 0.972606 + pz : 0.006212 p : 0.022387 + px : 0.008607 + py : 0.007568 + + 11 H s : 0.953106 s : 0.953106 + pz : 0.006437 p : 0.021444 + px : 0.004621 + py : 0.010386 + + 12 H s : 0.980578 s : 0.980578 + pz : 0.012900 p : 0.022261 + px : 0.004605 + py : 0.004757 + + 13 H s : 0.978477 s : 0.978477 + pz : 0.013228 p : 0.022726 + px : 0.004776 + py : 0.004723 + + 14 H s : 0.978517 s : 0.978517 + pz : 0.013067 p : 0.022246 + px : 0.004625 + py : 0.004553 + + 15 H s : 0.944845 s : 0.944845 + pz : 0.004877 p : 0.023145 + px : 0.012584 + py : 0.005684 + + 16 H s : 0.951529 s : 0.951529 + pz : 0.013165 p : 0.023129 + px : 0.004894 + py : 0.005070 + + 17 H s : 0.967769 s : 0.967769 + pz : 0.012892 p : 0.021593 + px : 0.004078 + py : 0.004623 + + 18 H s : 0.956378 s : 0.956378 + pz : 0.005816 p : 0.021613 + px : 0.004877 + py : 0.010919 + + 19 H s : 0.963765 s : 0.963765 + pz : 0.005718 p : 0.021637 + px : 0.007235 + py : 0.008683 + + 20 H s : 0.960801 s : 0.960801 + pz : 0.005078 p : 0.021731 + px : 0.005217 + py : 0.011436 + + 21 H s : 0.948005 s : 0.948005 + pz : 0.004934 p : 0.022184 + px : 0.005055 + py : 0.012195 + + 22 H s : 0.956286 s : 0.956286 + pz : 0.004662 p : 0.021965 + px : 0.011261 + py : 0.006042 + + 23 H s : 0.976297 s : 0.976297 + pz : 0.012998 p : 0.022028 + px : 0.004043 + py : 0.004987 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : -0.043615 + 1 C : -0.046606 + 2 C : -0.019862 + 3 C : -0.047762 + 4 C : -0.035176 + 5 C : -0.065636 + 6 C : -0.030755 + 7 C : -0.043751 + 8 C : -0.049954 + 9 C : -0.043841 + 10 H : 0.028548 + 11 H : 0.044799 + 12 H : 0.025503 + 13 H : 0.030602 + 14 H : 0.030947 + 15 H : 0.028269 + 16 H : 0.025665 + 17 H : 0.026734 + 18 H : 0.028947 + 19 H : 0.028808 + 20 H : 0.027876 + 21 H : 0.037303 + 22 H : 0.035344 + 23 H : 0.027613 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.881324 s : 2.881324 + pz : 1.023976 p : 3.078797 + px : 1.050330 + py : 1.004491 + dz2 : 0.021460 d : 0.083493 + dxz : 0.025732 + dyz : 0.013564 + dx2y2 : 0.009790 + dxy : 0.012947 + + 1 C s : 2.840589 s : 2.840589 + pz : 1.041486 p : 3.102080 + px : 1.022468 + py : 1.038126 + dz2 : 0.024106 d : 0.103937 + dxz : 0.016557 + dyz : 0.021660 + dx2y2 : 0.022743 + dxy : 0.018871 + + 2 C s : 2.887508 s : 2.887508 + pz : 1.055051 p : 3.049270 + px : 1.023956 + py : 0.970263 + dz2 : 0.024685 d : 0.083084 + dxz : 0.024701 + dyz : 0.006689 + dx2y2 : 0.013903 + dxy : 0.013107 + + 3 C s : 2.875758 s : 2.875758 + pz : 1.060172 p : 3.084960 + px : 1.037183 + py : 0.987605 + dz2 : 0.024815 d : 0.087043 + dxz : 0.026368 + dyz : 0.007285 + dx2y2 : 0.014874 + dxy : 0.013701 + + 4 C s : 2.879506 s : 2.879506 + pz : 1.058484 p : 3.066955 + px : 1.042990 + py : 0.965480 + dz2 : 0.025608 d : 0.088715 + dxz : 0.025843 + dyz : 0.007150 + dx2y2 : 0.015496 + dxy : 0.014618 + + 5 C s : 2.899804 s : 2.899804 + pz : 1.055019 p : 3.103246 + px : 1.046497 + py : 1.001729 + dz2 : 0.022337 d : 0.062587 + dxz : 0.018075 + dyz : 0.006082 + dx2y2 : 0.009341 + dxy : 0.006751 + + 6 C s : 2.852575 s : 2.852575 + pz : 1.046019 p : 3.094914 + px : 1.011227 + py : 1.037667 + dz2 : 0.023280 d : 0.083266 + dxz : 0.011422 + dyz : 0.008894 + dx2y2 : 0.020707 + dxy : 0.018963 + + 7 C s : 2.846952 s : 2.846952 + pz : 1.022770 p : 3.112694 + px : 1.028352 + py : 1.061572 + dz2 : 0.022607 d : 0.084105 + dxz : 0.016040 + dyz : 0.013292 + dx2y2 : 0.016058 + dxy : 0.016108 + + 8 C s : 2.843638 s : 2.843638 + pz : 1.027304 p : 3.120384 + px : 1.039680 + py : 1.053399 + dz2 : 0.022709 d : 0.085933 + dxz : 0.016497 + dyz : 0.014625 + dx2y2 : 0.019792 + dxy : 0.012309 + + 9 C s : 2.881877 s : 2.881877 + pz : 1.033169 p : 3.077539 + px : 1.049888 + py : 0.994482 + dz2 : 0.022797 d : 0.084425 + dxz : 0.021788 + dyz : 0.008889 + dx2y2 : 0.015293 + dxy : 0.015657 + + 10 H s : 0.903623 s : 0.903623 + pz : 0.020318 p : 0.067829 + px : 0.024895 + py : 0.022617 + + 11 H s : 0.889948 s : 0.889948 + pz : 0.019712 p : 0.065253 + px : 0.013679 + py : 0.031862 + + 12 H s : 0.907478 s : 0.907478 + pz : 0.038359 p : 0.067019 + px : 0.014462 + py : 0.014198 + + 13 H s : 0.902623 s : 0.902623 + pz : 0.039283 p : 0.066775 + px : 0.014219 + py : 0.013273 + + 14 H s : 0.904720 s : 0.904720 + pz : 0.038397 p : 0.064333 + px : 0.013298 + py : 0.012638 + + 15 H s : 0.904165 s : 0.904165 + pz : 0.013342 p : 0.067566 + px : 0.037526 + py : 0.016699 + + 16 H s : 0.906970 s : 0.906970 + pz : 0.039405 p : 0.067365 + px : 0.013185 + py : 0.014775 + + 17 H s : 0.908569 s : 0.908569 + pz : 0.039271 p : 0.064697 + px : 0.012959 + py : 0.012468 + + 18 H s : 0.906214 s : 0.906214 + pz : 0.015147 p : 0.064839 + px : 0.015123 + py : 0.034569 + + 19 H s : 0.906707 s : 0.906707 + pz : 0.017670 p : 0.064485 + px : 0.022315 + py : 0.024500 + + 20 H s : 0.907973 s : 0.907973 + pz : 0.015239 p : 0.064152 + px : 0.014887 + py : 0.034025 + + 21 H s : 0.898447 s : 0.898447 + pz : 0.015030 p : 0.064250 + px : 0.012606 + py : 0.036613 + + 22 H s : 0.900340 s : 0.900340 + pz : 0.014649 p : 0.064316 + px : 0.033765 + py : 0.015903 + + 23 H s : 0.905724 s : 0.905724 + pz : 0.039102 p : 0.066663 + px : 0.012319 + py : 0.015243 + + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 6.0398 6.0000 -0.0398 3.9784 3.9784 -0.0000 + 1 C 5.9720 6.0000 0.0280 3.9359 3.9359 -0.0000 + 2 C 6.0753 6.0000 -0.0753 3.9432 3.9432 0.0000 + 3 C 5.9854 6.0000 0.0146 3.9031 3.9031 0.0000 + 4 C 6.0119 6.0000 -0.0119 4.0118 4.0118 0.0000 + 5 C 6.0566 6.0000 -0.0566 3.9090 3.9090 0.0000 + 6 C 6.0095 6.0000 -0.0095 4.0539 4.0539 -0.0000 + 7 C 6.0011 6.0000 -0.0011 4.0964 4.0964 0.0000 + 8 C 5.9565 6.0000 0.0435 3.9961 3.9961 0.0000 + 9 C 6.0929 6.0000 -0.0929 4.0199 4.0199 -0.0000 + 10 H 0.9950 1.0000 0.0050 0.9861 0.9861 0.0000 + 11 H 0.9745 1.0000 0.0255 0.9714 0.9714 -0.0000 + 12 H 1.0028 1.0000 -0.0028 0.9904 0.9904 0.0000 + 13 H 1.0012 1.0000 -0.0012 1.0076 1.0076 0.0000 + 14 H 1.0008 1.0000 -0.0008 0.9847 0.9847 0.0000 + 15 H 0.9680 1.0000 0.0320 0.9743 0.9743 0.0000 + 16 H 0.9747 1.0000 0.0253 0.9831 0.9831 -0.0000 + 17 H 0.9894 1.0000 0.0106 0.9774 0.9774 -0.0000 + 18 H 0.9780 1.0000 0.0220 0.9873 0.9873 0.0000 + 19 H 0.9854 1.0000 0.0146 0.9740 0.9740 0.0000 + 20 H 0.9825 1.0000 0.0175 0.9771 0.9771 0.0000 + 21 H 0.9702 1.0000 0.0298 0.9791 0.9791 0.0000 + 22 H 0.9783 1.0000 0.0217 0.9767 0.9767 0.0000 + 23 H 0.9983 1.0000 0.0017 0.9811 0.9811 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.0021 B( 0-C , 9-C ) : 1.9075 B( 0-C , 10-H ) : 0.9483 +B( 1-C , 2-C ) : 1.0029 B( 1-C , 6-C ) : 1.0459 B( 1-C , 11-H ) : 0.8612 +B( 2-C , 3-C ) : 1.7825 B( 2-C , 5-C ) : 0.1443 B( 2-C , 12-H ) : 0.9534 +B( 3-C , 4-C ) : 1.1367 B( 3-C , 13-H ) : 0.9395 B( 4-C , 5-C ) : 1.8721 +B( 4-C , 14-H ) : 0.9583 B( 5-C , 15-H ) : 0.9429 B( 5-C , 16-H ) : 0.9455 +B( 6-C , 7-C ) : 1.0852 B( 6-C , 17-H ) : 0.9266 B( 6-C , 18-H ) : 0.9352 +B( 7-C , 8-C ) : 1.0978 B( 7-C , 19-H ) : 0.9274 B( 7-C , 20-H ) : 0.9322 +B( 8-C , 9-C ) : 1.0435 B( 8-C , 21-H ) : 0.9101 B( 8-C , 22-H ) : 0.9201 +B( 9-C , 23-H ) : 0.9522 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 1 sec + +Total time .... 1.890 sec +Sum of individual times .... 1.729 sec ( 91.5%) + +SCF preparation .... 0.477 sec ( 25.2%) +Fock matrix formation .... 1.099 sec ( 58.2%) + Startup .... 0.005 sec ( 0.5% of F) + Split-RI-J .... 0.440 sec ( 40.1% of F) + XC integration .... 0.741 sec ( 67.4% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 0.268 sec ( 36.2% of XC) + Density eval. .... 0.143 sec ( 19.3% of XC) + XC-Functional eval. .... 0.041 sec ( 5.5% of XC) + XC-Potential eval. .... 0.163 sec ( 22.0% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.014 sec ( 0.7%) +Total Energy calculation .... 0.007 sec ( 0.3%) +Population analysis .... 0.041 sec ( 2.2%) +Orbital Transformation .... 0.010 sec ( 0.5%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.011 sec ( 0.6%) +SOSCF solution .... 0.070 sec ( 3.7%) +Finished LeanSCF after 1.9 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 13.6 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +The PBE functional is recognized +Active option DFTDOPT ... 5 + +------------------------- ---------------- +Dispersion correction -0.023153569 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.652879382448 +------------------------- -------------------- + + *** OPTIMIZATION RUN DONE *** + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca.gbw +Number of atoms ... 24 +Number of basis functions ... 210 +Max core memory ... 4096 MB + +Electric properties: +Dipole moment ... YES +Quadrupole moment ... NO +Static polarizability (Dipole/Dipole) ... NO +Static polarizability (Dipole/Quad.) ... NO +Static polarizability (Quad./Quad.) ... NO +Static polarizability (Velocity) ... NO +Static hyperpolarizability ... NO + +Atomic electric properties: +Dipole moment ... NO +Quadrupole moment ... NO +Static polarizability ... NO + +Choice of electric origin ... Center of mass +Position of electric origin ... -0.200095 -0.284951 0.046730 + +General magnetic properties: +Magnetizability ... NO + +EPR properties: +g-Tensor (aka g-matrix) ... NO +Zero-Field splitting spin-orbit ... NO +Zero-field splitting spin-spin ... NO +Hyperfine couplings ... NO ( 0 nuclei) +Quadrupole couplings ... NO ( 0 nuclei) +Contact density ... NO ( 0 nuclei) + +NMR properties: +Chemical shifts ... NO ( 0 nuclei) +Spin-rotation constants ... NO ( 0 nuclei) +Spin-spin couplings ... NO ( 0 nuclei, 0 pairs) + +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 + +Properties with geometric perturbations: +SCF Hessian ... NO +IR spectrum ... NO +VCD spectrum ... NO +X-ray spectroscopy properties: +SCF XES/XAS/RIXS spectra ... NO + +SCF SOC stabilization energy ... NO +Diagonal Born-Oppenheimer correction ... NO + +------------- +DIPOLE MOMENT +------------- + +Method : SCF +Type of density : Electron Density +Multiplicity : 1 +Irrep : 0 +Energy : -388.6297258132476031 Eh +Basis : AO + X Y Z +Electronic contribution: -2.240688953 -1.491476866 0.474321842 +Nuclear contribution : 2.602555384 1.500196514 -0.607799375 + ----------------------------------------- +Total Dipole Moment : 0.361866431 0.008719648 -0.133477533 + ----------------------------------------- +Magnitude (a.u.) : 0.385797353 +Magnitude (Debye) : 0.980618941 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.106116 0.020196 0.018529 +Rotational constants in MHz : 3181.283784 605.449196 555.497686 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 0.359585 0.137804 0.023407 +x,y,z [Debye]: 0.913994 0.350270 0.059497 + + + +Dipole moment calculation done in 0.0 sec + +Maximum memory used throughout the entire PROP-calculation: 10.8 MB + +-------------------------------- +SUGGESTED CITATIONS FOR THIS RUN +-------------------------------- + +Below you find a list of papers that are relevant to this ORCA run +We neither can nor want to force you to cite these papers, but we appreciate if you do +You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free +The only thing we kindly ask in return is that you cite our papers, +We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. + +Please note that relegating all ORCA citations to the supporting information does *not* help us. +SI sections are not indexed - citations you put there will not count into any citation statistics +But we need these citations in order to attract the funding resources that allow us to do what we are doing + +Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper + +In addition to the list printed below, the program has created the file orca.bibtex that contains the list in bibtex format +You can import this file easily into all common literature databanks and citation aid programs + + +List of essential papers. We consider these as the minimum necessary citations + + 1. Neese, F. + Software update: the ORCA program system, version 6.0 + WIRES Comput. Molec. Sci. 2025 15(1), e70019 + doi.org/10.1002/wcms.7019 + +List of papers to cite with high priority. The work reported in these papers was absolutely +necessary for this run to complete. +Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers +Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. +Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited + + 1. Neese, F. + An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix + J. Comp. Chem. 2003 24(14), 1740-1747 + doi.org/10.1002/jcc.10318 + 2. Caldeweyher, E.; Bannwarth, C.; Grimme, S. + Extension of the D3 dispersion coefficient model + J. Chem. Phys. 2017 147 , 034112 + doi.org/10.1063/1.4993215 + 3. Caldeweyher, E.; Ehlert, S.; Hansen, A.; Neugebauer, H.; Spicher, S.; Bannwarth, C.; Grimme, S. + A generally applicable atomic-charge dependent London dispersion correction + J. Chem. Phys. 2019 150 , 154122 + doi.org/10.1063/1.5090222 + 4. Caldeweyher, E.; Mewes, J.; Ehlert, S.; Grimme, S. + Extension and evaluation of the D4 London-dispersion model for periodic systems + Phys. Chem. Chem. Phys. 2020 22(16), 8499-8512 + doi.org/10.1039/D0CP00502A + 5. Neese, F. + The SHARK Integral Generation and Digestion System + J. Comp. Chem. 2022 44(3), 381 + doi.org/10.1002/jcc.26942 + 6. Wittmann, L.; Gordiy, I.; Friede, M.; Helmich-Paris, B.; Grimme, S.; Hansen, A.; Bursch, M. + Extension of the D3 and D4 London Dispersion Corrections to the full Actinides Series + Phys. Chem. Chem. Phys. 2024 26(32), 21379-21394 + doi.org/10.1039/D4CP01514B + +List of suggested additional citations. These are papers that are important in the 'surrounding' of +of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. + + 1. Neese, F. + The ORCA program system + WIRES Comput. Molec. Sci. 2012 2(1), 73-78 + doi.org/10.1002/wcms.81 + 2. Neese, F. + Software update: the ORCA program system, version 4.0 + WIRES Comput. Molec. Sci. 2018 8(1), 1-6 + doi.org/10.1002/wcms.1327 + 3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. + The ORCA quantum chemistry program package + J. Chem. Phys. 2020 152(22), 224108 + doi.org/10.1063/5.0004608 + 4. Neese, F. + Software update: The ORCA program system—Version 5.0 + WIRES Comput. Molec. Sci. 2022 12(1), e1606 + doi.org/10.1002/wcms.1606 + +List of optional additional citations + + 1. Neese, F. + Approximate second-order SCF convergence for spin unrestricted wavefunctions + Chem. Phys. Lett. 2000 325(1-3), 93-98 + doi.org/10.1016/s0009-2614(00)00662-x + +Timings for individual modules: + +Sum of individual times ... 73.374 sec (= 1.223 min) +Startup calculation ... 13.791 sec (= 0.230 min) 18.8 % +SCF iterations ... 39.522 sec (= 0.659 min) 53.9 % +Property calculations ... 0.618 sec (= 0.010 min) 0.8 % +SCF Gradient evaluation ... 19.396 sec (= 0.323 min) 26.4 % +Geometry relaxation ... 0.046 sec (= 0.001 min) 0.1 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 1 minutes 20 seconds 928 msec diff --git a/Butadien/p_{0,13}/orca_sscc.out b/Butadien/p_{0,13}/orca_sscc.out new file mode 100644 index 0000000..fcee2e1 --- /dev/null +++ b/Butadien/p_{0,13}/orca_sscc.out @@ -0,0 +1,5051 @@ + + ***************** + * O R C A * + ***************** + + #, + ### + #### + ##### + ###### + ########, + ,,################,,,,, + ,,#################################,, + ,,##########################################,, + ,#########################################, ''#####, + ,#############################################,, '####, + ,##################################################,,,,####, + ,###########'''' ''''############################### + ,#####'' ,,,,##########,,,, '''####''' '#### + ,##' ,,,,###########################,,, '## + ' ,,###'''' '''############,,, + ,,##'' '''############,,,, ,,,,,,###'' + ,#'' '''#######################''' + ' ''''####'''' + ,#######, #######, ,#######, ## + ,#' '#, ## ## ,#' '#, #''# ,####, ,#, + ## ## ## ,#' ## #' '# #' ,# # + ## ## ####### ## ,######, #####, # + '#, ,#' ## ## '#, ,#' ,# #, #, # # + '#######' ## ## '#######' #' '# '####' # # + + + + ######################################################### + # -***- # + # Department of theory and spectroscopy # + # # + # Frank Neese # + # # + # Directorship, Architecture, Infrastructure # + # SHARK, DRIVERS # + # Core code/Algorithms in most modules # + # # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ######################################################### + + + Program Version 6.1.0 - RELEASE - + (GIT: $679e74b$) + ($2025-06-10 18:02:51 +0200$) + + + With contributions from (in alphabetic order): +[Max-Planck-Institut fuer Kohlenforschung] + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum + Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD + Dmytro Bykov : pre 5.0 version of the SCF Hessian + Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Pauline Colinet : FMM embedding + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme + Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS + Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Ingolf Harden : AUTO-CI MPn and infrastructure + Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT + Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 + Axel Koslowski : Symmetry handling + Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) + Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC + Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC + Spencer Leger : CASSCF response + Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON + Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file + Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding + Dimitrios Pantazis : SARC Basis sets + Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients + Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS + Petra Pikulova : Analytic Raman intensities + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Shashank Vittal Rao : ES-AILFT, MagRelax + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path + Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants + Bernardo de Souza : ESD, SOC TD-DFT + Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C + Van Anh Tran : RI-MP2 g-tensors + Willem Van den Heuvel : Paramagnetic NMR + Zikuan Wang : NOTCH, Electric field optimization + Frank Wennmohs : Technical directorship and infrastructure + Hang Xu : AUTO-CI-Response properties + +[FACCTs GmbH] + Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, + Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev + + APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, + DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, + MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, + Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR + +[Other institutions] + V. Asgeirsson : NEB + Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 + Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED + Martin Brehm : Molecular dynamics + Ronald Cardenas : ETS/NOCV + Martina Colucci : COVALED + Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets + Marvin Friede : D4 for Fr, Ra, Ac-Lr + Lars Goerigk : TD-DFT with DH, B97 family of functionals + Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF + Waldemar Hujo : DFT-NL + H. Jonsson : NEB + Holger Kruse : gCP + Marcel Mueller : wB97X-3c, vDZP basis set + Hagen Neugebauer : wr2SCAN, Native XTB + Gianluca Regni : ADLD/ADEX + Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis + Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN + +We gratefully acknowledge several colleagues who have allowed us to +interface, adapt or use parts of their codes: + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Frank Weinhold : gennbo (NPA and NBO analysis) + Simon Mueller : openCOSMO-RS + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + Liviu Ungur et al : ANISO software + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 7.0.0 + For citations please refer to: https://libxc.gitlab.io + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + Shared memory : Shared parallel matrices + BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED + Core in use : SapphireRapids + Copyright (c) 2011-2014, The OpenBLAS Project + + + *********************************** + * Starting time: Thu Aug 27 13:56:32 2026 + * Host name: algochem-pc1 + * Process ID: 61814 + * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,13} + *********************************** + + + +*************************************** +The coordinates will be read from file: orca_opt.xyz +*************************************** + + +================================================================================ + +----- Orbital basis set information ----- +Your calculation utilizes the basis: pcJ-3 + F. Jensen, Theor. Chem. Acc. 126, 371 (2010). + +----- AuxJ basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxC basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxJK basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxX basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +================================================================================ + INPUT FILE +================================================================================ +NAME = orca_sscc.inp +| 1> ! PBE pcJ-3 autoaux tightscf +| 2> +| 3> *xyzfile 0 1 orca_opt.xyz +| 4> +| 5> %PAL NPROCS 10 END +| 6> +| 7> %eprnmr +| 8> Nuclei = all H {ssall} +| 9> end +| 10> +| 11> ****END OF INPUT**** +================================================================================ + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 0.647379 -1.099217 0.856867 + C 0.317340 -0.823428 -0.592442 + C -1.127542 -0.469481 -0.839018 + C -2.022904 -0.052382 0.090267 + C -3.395855 0.319892 -0.210653 + C -4.297496 0.745811 0.704061 + C 1.249144 0.269017 -1.176946 + C 2.706314 0.044601 -0.761169 + C 2.857562 0.100621 0.764947 + C 1.774394 -0.677528 1.465739 + H -0.085060 -1.696685 1.426001 + H 0.513810 -1.764348 -1.165304 + H -1.453908 -0.519712 -1.894852 + H -1.707504 0.021282 1.146825 + H -3.701995 0.242145 -1.270300 + H -5.325061 1.017500 0.419382 + H -4.030095 0.836075 1.770053 + H 1.148871 0.297636 -2.281968 + H 0.902379 1.257130 -0.802162 + H 3.367200 0.793726 -1.244323 + H 3.040069 -0.952043 -1.125828 + H 2.838334 1.159287 1.116549 + H 3.853951 -0.284909 1.072922 + H 1.930670 -0.919082 2.531350 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 1.223369 -2.077219 1.619244 + 1 C 6.0000 0 12.011 0.599686 -1.556053 -1.119553 + 2 C 6.0000 0 12.011 -2.130746 -0.887191 -1.585514 + 3 C 6.0000 0 12.011 -3.822735 -0.098988 0.170580 + 4 C 6.0000 0 12.011 -6.417236 0.604508 -0.398076 + 5 C 6.0000 0 12.011 -8.121091 1.409379 1.330482 + 6 C 6.0000 0 12.011 2.360540 0.508368 -2.224106 + 7 C 6.0000 0 12.011 5.114192 0.084284 -1.438401 + 8 C 6.0000 0 12.011 5.400010 0.190146 1.445540 + 9 C 6.0000 0 12.011 3.353119 -1.280342 2.769845 + 10 H 1.0000 0 1.008 -0.160740 -3.206270 2.694751 + 11 H 1.0000 0 1.008 0.970960 -3.334135 -2.202105 + 12 H 1.0000 0 1.008 -2.747488 -0.982113 -3.580751 + 13 H 1.0000 0 1.008 -3.226715 0.040217 2.167185 + 14 H 1.0000 0 1.008 -6.995757 0.457588 -2.400519 + 15 H 1.0000 0 1.008 -10.062907 1.922796 0.792517 + 16 H 1.0000 0 1.008 -7.615776 1.579953 3.344915 + 17 H 1.0000 0 1.008 2.171052 0.562451 -4.312295 + 18 H 1.0000 0 1.008 1.705249 2.375631 -1.515866 + 19 H 1.0000 0 1.008 6.363086 1.499925 -2.351430 + 20 H 1.0000 0 1.008 5.744898 -1.799101 -2.127507 + 21 H 1.0000 0 1.008 5.363674 2.190735 2.109972 + 22 H 1.0000 0 1.008 7.282912 -0.538400 2.027529 + 23 H 1.0000 0 1.008 3.648438 -1.736813 4.783558 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.511781032929 0.00000000 0.00000000 + C 2 1 0 1.507899929209 114.12783638 0.00000000 + C 3 2 1 1.356176720811 126.35319445 18.01683390 + C 4 3 2 1.454006611359 124.07910474 177.82604494 + C 5 4 3 1.353168573844 124.74057171 180.44662842 + C 2 1 3 1.550270846806 111.02575193 125.57075003 + C 7 2 1 1.531854256672 111.48050890 43.88860467 + C 8 7 2 1.534615340520 110.99718823 299.00114241 + C 1 2 3 1.348595393485 123.93336694 220.82151246 + H 1 2 3 1.103335130276 116.63957680 41.82118825 + H 2 1 3 1.118973537821 107.40162031 242.34898794 + H 3 2 1 1.106265499269 115.34684540 195.15349197 + H 4 3 2 1.105087486247 119.15705392 358.17715705 + H 5 4 3 1.105720606762 116.21672185 0.38417900 + H 6 5 4 1.100339436259 121.67350542 179.84020841 + H 6 5 4 1.102719288197 121.17492912 359.91099468 + H 7 2 1 1.109931233083 109.83027441 167.46811037 + H 7 2 1 1.112239323460 108.15554501 283.34402067 + H 8 7 2 1.109682999030 110.45377933 176.12245539 + H 8 7 2 1.112505213040 109.12634571 59.41269707 + H 9 8 7 1.115691436708 110.26344417 282.79553896 + H 9 8 7 1.111878150179 110.55555213 167.25073842 + H 10 1 2 1.103765068487 119.06297734 179.58735576 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.856852126692 0.00000000 0.00000000 + C 2 1 0 2.849517903565 114.12783638 0.00000000 + C 3 2 1 2.562802591532 126.35319445 18.01683390 + C 4 3 2 2.747674292380 124.07910474 177.82604494 + C 5 4 3 2.557118017593 124.74057171 180.44662842 + C 2 1 3 2.929587333866 111.02575193 125.57075003 + C 7 2 1 2.894785022192 111.48050890 43.88860467 + C 8 7 2 2.900002714498 110.99718823 299.00114241 + C 1 2 3 2.548475959155 123.93336694 220.82151246 + H 1 2 3 2.085001230156 116.63957680 41.82118825 + H 2 1 3 2.114553537587 107.40162031 242.34898794 + H 3 2 1 2.090538825024 115.34684540 195.15349197 + H 4 3 2 2.088312703031 119.15705392 358.17715705 + H 5 4 3 2.089509127413 116.21672185 0.38417900 + H 6 5 4 2.079340188883 121.67350542 179.84020841 + H 6 5 4 2.083837457284 121.17492912 359.91099468 + H 7 2 1 2.097466058013 109.83027441 167.46811037 + H 7 2 1 2.101827716717 108.15554501 283.34402067 + H 8 7 2 2.096996963636 110.45377933 176.12245539 + H 8 7 2 2.102330175206 109.12634571 59.41269707 + H 9 8 7 2.108351265340 110.26344417 282.79553896 + H 9 8 7 2.101145198130 110.55555213 167.25073842 + H 10 1 2 2.085813695630 119.06297734 179.58735576 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1} + Group 2 Type H : 11s5p3d1f contracted to 6s5p3d1f pattern {431111/11111/111/1} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H basis set group => 2 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H basis set group => 2 +--------------------------------- +AUXILIARY/C BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H basis set group => 2 +---------------------------------- +AUXILIARY/JK BASIS SET INFORMATION +---------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H basis set group => 2 +--------------------------------- +AUXILIARY/X BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8C basis set group => 1 +Atom 9C basis set group => 1 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H basis set group => 2 + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS + -- RI-GTO INTEGRALS CHOSEN -- +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 24 +Number of basis functions ... 1452 +Number of shells ... 460 +Maximum angular momentum ... 4 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 7362 + # of shells in Aux-J ... 1706 + Maximum angular momentum in Aux-J ... 5 +Auxiliary J/K fitting basis ... AVAILABLE + # of basis functions in Aux-JK ... 7362 + # of shells in Aux-JK ... 1706 + Maximum angular momentum in Aux-JK ... 5 +Auxiliary Correlation fitting basis ... AVAILABLE + # of basis functions in Aux-C ... 7362 + # of shells in Aux-C ... 1706 + Maximum angular momentum in Aux-C ... 5 +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 460 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 106030 +Shell pairs after pre-screening ... 67693 +Total number of primitive shell pairs ... 199111 +Primitive shell pairs kept ... 99480 + la=0 lb=0: 10242 shell pairs + la=1 lb=0: 16381 shell pairs + la=1 lb=1: 6659 shell pairs + la=2 lb=0: 9913 shell pairs + la=2 lb=1: 7994 shell pairs + la=2 lb=2: 2400 shell pairs + la=3 lb=0: 4631 shell pairs + la=3 lb=1: 3711 shell pairs + la=3 lb=2: 2197 shell pairs + la=3 lb=3: 542 shell pairs + la=4 lb=0: 1169 shell pairs + la=4 lb=1: 950 shell pairs + la=4 lb=2: 587 shell pairs + la=4 lb=3: 277 shell pairs + la=4 lb=4: 40 shell pairs + +Checking whether 4 symmetric matrices of dimension 1452 fit in memory +:Max Core in MB = 4096.00 + MB in use = 89.18 + MB left = 4006.82 + MB needed = 32.19 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 2.6 sec) +Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 2.5 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 2.4 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 486.609997826607 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.997e-06 +Time for diagonalization ... 0.234 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.153 sec +Total time needed ... 0.402 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 109763 +Total number of batches ... 1726 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4573 +Grids setup in 0.6 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 9.8 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 190.9 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... PBE + PBE kappa parameter XKappa .... 0.804000 + PBE mue parameter XMuePBE .... 0.219520 + Correlation Functional Correlation .... PBE + PBE beta parameter CBetaPBE .... 0.066725 + LDA part of GGA corr. LDAOpt .... PW91-LDA + Gradients option PostSCFGGA .... off + NL short-range parameter .... 6.400000 + RI-approximation to the Coulomb term is turned on + Number of AuxJ basis functions .... 7362 + + +General Settings: + Integral files IntName .... orca_sscc + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 74 + Basis Dimension Dim .... 1452 + Nuclear Repulsion ENuc .... 486.6099978266 Eh + +Convergence Acceleration: + AO-DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + MO-DIIS CNVKDIIS .... off + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 50 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 24 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold (grad. norm) .... 1.000e-05 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 1.000e-02 + NR start threshold (gradient norm) .... 1.000e-04 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Quad. conv. algorithm .... NR + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Pseudo random numbers .... off + Inactive MOs .... canonical + Orbital update algorithm .... Taylor + Preconditioner .... Diag + Full preconditioner red. dimension .... 250 + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Hessian update SOSCFHessUp .... L-BFGS + Autom. constraints SOSCFAutoConstrain .... off + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Initializing the effective Hamiltonian ... done +Setting up the integral package (SHARK) ... done +Starting the Coulomb interaction ... done ( 0.6 sec) +Making the grid ... done ( 0.3 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.9 sec) + promolecular density results + # of electrons = 73.986846010 + EX = -55.180755215 + EC = -2.409670817 + EX+EC = -57.590426033 +Transforming the Hamiltonian ... done ( 0.3 sec) +Diagonalizing the Hamiltonian ... done ( 0.5 sec) +Back transforming the eigenvectors ... done ( 0.2 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 2.9 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** +Finished Guess after 3.9 sec +Maximum memory used throughout the entire GUESS-calculation: 159.7 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------------------- + ORCA LEAN-SCF + memory conserving SCF solver +------------------------------------------------------------------------------------------- + +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -388.8178229538369237 0.00e+00 6.76e-04 2.70e-02 1.51e-01 0.700 9.4 + 2 -388.9441399569743112 -1.26e-01 5.04e-04 1.63e-02 6.77e-02 0.700 12.3 + ***Turning on AO-DIIS*** + 3 -388.9889895213765953 -4.48e-02 2.15e-04 4.77e-03 2.19e-02 0.700 8.4 + 4 -389.0151547728029868 -2.62e-02 3.80e-04 9.76e-03 1.08e-02 0.000 5.2 + 5 -389.0742089434717741 -5.91e-02 9.17e-05 2.56e-03 6.82e-03 0.000 5.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -389.0748648625724968 -6.56e-04 3.75e-05 7.83e-04 1.55e-03 5.3 + *** Restarting incremental Fock matrix formation *** + 7 -389.0749144397997838 -4.96e-05 4.76e-05 1.69e-03 3.48e-04 7.5 + 8 -389.0749058838361520 8.56e-06 1.77e-05 6.40e-04 1.25e-03 6.3 + 9 -389.0749194816793874 -1.36e-05 1.97e-05 6.13e-04 3.46e-04 6.5 + 10 -389.0749182397494792 1.24e-06 5.40e-06 2.46e-04 1.99e-04 6.4 + 11 -389.0749215314606886 -3.29e-06 6.36e-06 1.83e-04 1.16e-04 6.9 + 12 -389.0749213394663570 1.92e-07 3.07e-06 9.24e-05 1.72e-04 5.8 + 13 -389.0749217304162926 -3.91e-07 1.66e-06 5.78e-05 6.70e-06 6.7 + 14 -389.0749217146218939 1.58e-08 8.40e-07 2.08e-05 8.87e-06 5.0 + 15 -389.0749218359597421 -1.21e-07 1.02e-06 3.85e-05 5.57e-06 4.7 + 16 -389.0749218496920889 -1.37e-08 8.65e-07 5.74e-05 1.23e-05 5.9 + 17 -389.0749217579502215 9.17e-08 1.75e-06 7.82e-05 2.51e-06 5.7 + 18 -389.0749217847501882 -2.68e-08 8.77e-07 4.15e-05 2.74e-06 6.4 + 19 -389.0749221432819809 -3.59e-07 2.09e-06 1.04e-04 2.44e-07 5.2 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 19 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -389.07492210676520 Eh -10587.26688 eV + +Components: +Nuclear Repulsion : 486.60999782660673 Eh 13241.33122 eV +Electronic Energy : -875.68491993337193 Eh -23828.59809 eV +One Electron Energy: -1488.11991917943965 Eh -40493.80167 eV +Two Electron Energy: 612.43499924606772 Eh 16665.20357 eV + +Virial components: +Potential Energy : -775.88792690805099 Eh -21112.98385 eV +Kinetic Energy : 386.81300480128584 Eh 10525.71698 eV +Virial Ratio : 2.00584757305831 + +DFT components: +N(Alpha) : 37.000034328477 electrons +N(Beta) : 37.000034328477 electrons +N(Total) : 74.000068656953 electrons +E(X) : -56.447890394730 Eh +E(C) : -2.406603925742 Eh +E(XC) : -58.854494320471 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 3.5853e-07 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.0449e-04 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.0861e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.5488e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.4407e-07 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 4.5460e-07 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -9.902970 -269.4735 + 1 2.0000 -9.893394 -269.2129 + 2 2.0000 -9.893086 -269.2045 + 3 2.0000 -9.890889 -269.1448 + 4 2.0000 -9.889306 -269.1017 + 5 2.0000 -9.888431 -269.0779 + 6 2.0000 -9.888174 -269.0709 + 7 2.0000 -9.886931 -269.0371 + 8 2.0000 -9.884519 -268.9714 + 9 2.0000 -9.882209 -268.9086 + 10 2.0000 -0.767904 -20.8957 + 11 2.0000 -0.728458 -19.8223 + 12 2.0000 -0.691911 -18.8279 + 13 2.0000 -0.671065 -18.2606 + 14 2.0000 -0.640375 -17.4255 + 15 2.0000 -0.572074 -15.5669 + 16 2.0000 -0.542626 -14.7656 + 17 2.0000 -0.515330 -14.0228 + 18 2.0000 -0.494069 -13.4443 + 19 2.0000 -0.458129 -12.4663 + 20 2.0000 -0.443629 -12.0718 + 21 2.0000 -0.412880 -11.2350 + 22 2.0000 -0.407108 -11.0780 + 23 2.0000 -0.389883 -10.6093 + 24 2.0000 -0.368467 -10.0265 + 25 2.0000 -0.364996 -9.9320 + 26 2.0000 -0.351410 -9.5624 + 27 2.0000 -0.343847 -9.3565 + 28 2.0000 -0.336314 -9.1516 + 29 2.0000 -0.324092 -8.8190 + 30 2.0000 -0.303450 -8.2573 + 31 2.0000 -0.290037 -7.8923 + 32 2.0000 -0.289061 -7.8658 + 33 2.0000 -0.279753 -7.6125 + 34 2.0000 -0.268720 -7.3122 + 35 2.0000 -0.219935 -5.9847 + 36 2.0000 -0.199071 -5.4170 + 37 0.0000 -0.062970 -1.7135 + 38 0.0000 -0.030060 -0.8180 + 39 0.0000 -0.010737 -0.2922 + 40 0.0000 -0.002915 -0.0793 + 41 0.0000 0.005488 0.1493 + 42 0.0000 0.007406 0.2015 + 43 0.0000 0.011634 0.3166 + 44 0.0000 0.019147 0.5210 + 45 0.0000 0.019515 0.5310 + 46 0.0000 0.035634 0.9696 + 47 0.0000 0.037166 1.0113 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.192888 + 1 C : 0.082833 + 2 C : -0.112866 + 3 C : -0.087424 + 4 C : -0.068080 + 5 C : -0.230447 + 6 C : -0.227828 + 7 C : -0.224667 + 8 C : -0.179428 + 9 C : -0.085436 + 10 H : 0.116588 + 11 H : 0.090017 + 12 H : 0.059169 + 13 H : 0.061893 + 14 H : 0.070487 + 15 H : 0.104795 + 16 H : 0.090515 + 17 H : 0.098240 + 18 H : 0.135325 + 19 H : 0.096908 + 20 H : 0.116824 + 21 H : 0.111196 + 22 H : 0.090017 + 23 H : 0.084257 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.217296 s : 3.217296 + pz : 0.916061 p : 2.864952 + px : 0.984814 + py : 0.964077 + dz2 : 0.024012 d : 0.102114 + dxz : 0.029973 + dyz : 0.019409 + dx2y2 : 0.012453 + dxy : 0.016267 + f0 : 0.001129 f : 0.008050 + f+1 : 0.001939 + f-1 : 0.001238 + f+2 : 0.000809 + f-2 : 0.001098 + f+3 : 0.000946 + f-3 : 0.000891 + g0 : 0.000085 g : 0.000477 + g+1 : 0.000082 + g-1 : 0.000045 + g+2 : 0.000028 + g-2 : 0.000045 + g+3 : 0.000060 + g-3 : 0.000071 + g+4 : 0.000042 + g-4 : 0.000018 + + 1 C s : 3.102410 s : 3.102410 + pz : 0.893999 p : 2.642383 + px : 0.831311 + py : 0.917073 + dz2 : 0.028526 d : 0.162918 + dxz : 0.033355 + dyz : 0.036910 + dx2y2 : 0.035501 + dxy : 0.028625 + f0 : 0.001283 f : 0.008985 + f+1 : 0.001599 + f-1 : 0.001324 + f+2 : 0.001269 + f-2 : 0.000853 + f+3 : 0.001190 + f-3 : 0.001467 + g0 : 0.000079 g : 0.000471 + g+1 : 0.000061 + g-1 : 0.000064 + g+2 : 0.000032 + g-2 : 0.000035 + g+3 : 0.000034 + g-3 : 0.000036 + g+4 : 0.000067 + g-4 : 0.000063 + + 2 C s : 3.192317 s : 3.192317 + pz : 0.957728 p : 2.811547 + px : 0.909085 + py : 0.944734 + dz2 : 0.025682 d : 0.100632 + dxz : 0.025068 + dyz : 0.007834 + dx2y2 : 0.018042 + dxy : 0.024005 + f0 : 0.001392 f : 0.007909 + f+1 : 0.001535 + f-1 : 0.000507 + f+2 : 0.001291 + f-2 : 0.000738 + f+3 : 0.001234 + f-3 : 0.001212 + g0 : 0.000064 g : 0.000461 + g+1 : 0.000118 + g-1 : 0.000011 + g+2 : 0.000064 + g-2 : 0.000052 + g+3 : 0.000052 + g-3 : 0.000040 + g+4 : 0.000035 + g-4 : 0.000025 + + 3 C s : 3.180330 s : 3.180330 + pz : 0.963418 p : 2.792740 + px : 0.890521 + py : 0.938800 + dz2 : 0.025003 d : 0.105940 + dxz : 0.026567 + dyz : 0.007982 + dx2y2 : 0.022598 + dxy : 0.023789 + f0 : 0.001449 f : 0.007921 + f+1 : 0.001565 + f-1 : 0.000488 + f+2 : 0.001314 + f-2 : 0.000675 + f+3 : 0.001291 + f-3 : 0.001139 + g0 : 0.000070 g : 0.000492 + g+1 : 0.000122 + g-1 : 0.000012 + g+2 : 0.000066 + g-2 : 0.000055 + g+3 : 0.000060 + g-3 : 0.000047 + g+4 : 0.000034 + g-4 : 0.000026 + + 4 C s : 3.171992 s : 3.171992 + pz : 0.944425 p : 2.778240 + px : 0.903356 + py : 0.930458 + dz2 : 0.029111 d : 0.109400 + dxz : 0.025461 + dyz : 0.008171 + dx2y2 : 0.021249 + dxy : 0.025407 + f0 : 0.001442 f : 0.007955 + f+1 : 0.001572 + f-1 : 0.000479 + f+2 : 0.001313 + f-2 : 0.000697 + f+3 : 0.001284 + f-3 : 0.001167 + g0 : 0.000071 g : 0.000493 + g+1 : 0.000119 + g-1 : 0.000013 + g+2 : 0.000065 + g-2 : 0.000054 + g+3 : 0.000062 + g-3 : 0.000048 + g+4 : 0.000037 + g-4 : 0.000026 + + 5 C s : 3.230092 s : 3.230092 + pz : 0.970339 p : 2.933820 + px : 0.990718 + py : 0.972763 + dz2 : 0.023848 d : 0.060748 + dxz : 0.011050 + dyz : 0.006108 + dx2y2 : 0.011452 + dxy : 0.008290 + f0 : 0.001039 f : 0.005359 + f+1 : 0.001101 + f-1 : 0.000388 + f+2 : 0.000902 + f-2 : 0.000565 + f+3 : 0.000750 + f-3 : 0.000614 + g0 : 0.000073 g : 0.000428 + g+1 : 0.000114 + g-1 : 0.000013 + g+2 : 0.000051 + g-2 : 0.000048 + g+3 : 0.000056 + g-3 : 0.000045 + g+4 : 0.000013 + g-4 : 0.000017 + + 6 C s : 3.260370 s : 3.260370 + pz : 0.982906 p : 2.839312 + px : 0.874602 + py : 0.981803 + dz2 : 0.033535 d : 0.120482 + dxz : 0.016639 + dyz : 0.012305 + dx2y2 : 0.030009 + dxy : 0.027995 + f0 : 0.001134 f : 0.007225 + f+1 : 0.000977 + f-1 : 0.000569 + f+2 : 0.001008 + f-2 : 0.000787 + f+3 : 0.001271 + f-3 : 0.001479 + g0 : 0.000098 g : 0.000439 + g+1 : 0.000049 + g-1 : 0.000051 + g+2 : 0.000019 + g-2 : 0.000017 + g+3 : 0.000046 + g-3 : 0.000025 + g+4 : 0.000060 + g-4 : 0.000074 + + 7 C s : 3.246285 s : 3.246285 + pz : 0.907616 p : 2.854728 + px : 0.917000 + py : 1.030112 + dz2 : 0.023245 d : 0.116115 + dxz : 0.031221 + dyz : 0.022223 + dx2y2 : 0.015809 + dxy : 0.023617 + f0 : 0.001146 f : 0.007097 + f+1 : 0.001688 + f-1 : 0.001122 + f+2 : 0.000738 + f-2 : 0.000619 + f+3 : 0.000789 + f-3 : 0.000995 + g0 : 0.000085 g : 0.000443 + g+1 : 0.000070 + g-1 : 0.000072 + g+2 : 0.000020 + g-2 : 0.000005 + g+3 : 0.000044 + g-3 : 0.000021 + g+4 : 0.000061 + g-4 : 0.000065 + + 8 C s : 3.233903 s : 3.233903 + pz : 0.891526 p : 2.824052 + px : 0.954085 + py : 0.978441 + dz2 : 0.023260 d : 0.114216 + dxz : 0.024783 + dyz : 0.025764 + dx2y2 : 0.027431 + dxy : 0.012977 + f0 : 0.001012 f : 0.006808 + f+1 : 0.001567 + f-1 : 0.001487 + f+2 : 0.000614 + f-2 : 0.000562 + f+3 : 0.000671 + f-3 : 0.000896 + g0 : 0.000086 g : 0.000448 + g+1 : 0.000071 + g-1 : 0.000070 + g+2 : 0.000012 + g-2 : 0.000018 + g+3 : 0.000017 + g-3 : 0.000051 + g+4 : 0.000062 + g-4 : 0.000062 + + 9 C s : 3.161353 s : 3.161353 + pz : 0.969426 p : 2.815624 + px : 0.904779 + py : 0.941420 + dz2 : 0.027635 d : 0.100195 + dxz : 0.018717 + dyz : 0.008764 + dx2y2 : 0.025751 + dxy : 0.019328 + f0 : 0.000684 f : 0.007788 + f+1 : 0.001895 + f-1 : 0.000811 + f+2 : 0.000884 + f-2 : 0.001015 + f+3 : 0.001443 + f-3 : 0.001057 + g0 : 0.000081 g : 0.000475 + g+1 : 0.000070 + g-1 : 0.000044 + g+2 : 0.000024 + g-2 : 0.000041 + g+3 : 0.000068 + g-3 : 0.000072 + g+4 : 0.000048 + g-4 : 0.000028 + + 10 H s : 0.837320 s : 0.837320 + pz : 0.012303 p : 0.042356 + px : 0.016594 + py : 0.013460 + dz2 : 0.000879 d : 0.003707 + dxz : 0.000647 + dyz : 0.000418 + dx2y2 : 0.001130 + dxy : 0.000633 + f0 : 0.000001 f : 0.000029 + f+1 : 0.000005 + f-1 : 0.000004 + f+2 : 0.000006 + f-2 : 0.000001 + f+3 : 0.000008 + f-3 : 0.000003 + + 11 H s : 0.853758 s : 0.853758 + pz : 0.017472 p : 0.051736 + px : 0.016976 + py : 0.017289 + dz2 : 0.001282 d : 0.004450 + dxz : 0.000418 + dyz : 0.000696 + dx2y2 : 0.000774 + dxy : 0.001280 + f0 : 0.000002 f : 0.000039 + f+1 : 0.000001 + f-1 : 0.000014 + f+2 : 0.000003 + f-2 : 0.000006 + f+3 : 0.000007 + f-3 : 0.000006 + + 12 H s : 0.890817 s : 0.890817 + pz : 0.015121 p : 0.046094 + px : 0.013877 + py : 0.017096 + dz2 : 0.000894 d : 0.003890 + dxz : 0.001245 + dyz : 0.001376 + dx2y2 : 0.000207 + dxy : 0.000167 + f0 : 0.000007 f : 0.000031 + f+1 : 0.000006 + f-1 : 0.000013 + f+2 : 0.000002 + f-2 : 0.000002 + f+3 : 0.000000 + f-3 : 0.000000 + + 13 H s : 0.886195 s : 0.886195 + pz : 0.015906 p : 0.047820 + px : 0.015444 + py : 0.016470 + dz2 : 0.000974 d : 0.004062 + dxz : 0.001289 + dyz : 0.001325 + dx2y2 : 0.000243 + dxy : 0.000231 + f0 : 0.000006 f : 0.000030 + f+1 : 0.000006 + f-1 : 0.000012 + f+2 : 0.000002 + f-2 : 0.000003 + f+3 : 0.000000 + f-3 : 0.000000 + + 14 H s : 0.881426 s : 0.881426 + pz : 0.015160 p : 0.044209 + px : 0.012250 + py : 0.016799 + dz2 : 0.000805 d : 0.003850 + dxz : 0.001312 + dyz : 0.001363 + dx2y2 : 0.000203 + dxy : 0.000167 + f0 : 0.000005 f : 0.000028 + f+1 : 0.000006 + f-1 : 0.000012 + f+2 : 0.000002 + f-2 : 0.000002 + f+3 : 0.000000 + f-3 : 0.000000 + + 15 H s : 0.846969 s : 0.846969 + pz : 0.011183 p : 0.044438 + px : 0.014239 + py : 0.019016 + dz2 : 0.000399 d : 0.003769 + dxz : 0.001193 + dyz : 0.000125 + dx2y2 : 0.000821 + dxy : 0.001231 + f0 : 0.000002 f : 0.000029 + f+1 : 0.000004 + f-1 : 0.000001 + f+2 : 0.000004 + f-2 : 0.000002 + f+3 : 0.000008 + f-3 : 0.000008 + + 16 H s : 0.860764 s : 0.860764 + pz : 0.014696 p : 0.044903 + px : 0.012299 + py : 0.017908 + dz2 : 0.000850 d : 0.003789 + dxz : 0.001314 + dyz : 0.001410 + dx2y2 : 0.000138 + dxy : 0.000077 + f0 : 0.000005 f : 0.000029 + f+1 : 0.000007 + f-1 : 0.000013 + f+2 : 0.000002 + f-2 : 0.000001 + f+3 : 0.000000 + f-3 : 0.000000 + + 17 H s : 0.859443 s : 0.859443 + pz : 0.011157 p : 0.038262 + px : 0.013720 + py : 0.013384 + dz2 : 0.000534 d : 0.004020 + dxz : 0.001591 + dyz : 0.001683 + dx2y2 : 0.000141 + dxy : 0.000071 + f0 : 0.000005 f : 0.000036 + f+1 : 0.000013 + f-1 : 0.000016 + f+2 : 0.000001 + f-2 : 0.000000 + f+3 : 0.000000 + f-3 : 0.000000 + + 18 H s : 0.819898 s : 0.819898 + pz : 0.014642 p : 0.040613 + px : 0.013920 + py : 0.012052 + dz2 : 0.000780 d : 0.004128 + dxz : 0.000274 + dyz : 0.001051 + dx2y2 : 0.000890 + dxy : 0.001133 + f0 : 0.000001 f : 0.000036 + f+1 : 0.000002 + f-1 : 0.000010 + f+2 : 0.000005 + f-2 : 0.000003 + f+3 : 0.000005 + f-3 : 0.000010 + + 19 H s : 0.860617 s : 0.860617 + pz : 0.012686 p : 0.038395 + px : 0.012343 + py : 0.013365 + dz2 : 0.001009 d : 0.004045 + dxz : 0.000440 + dyz : 0.000579 + dx2y2 : 0.001542 + dxy : 0.000474 + f0 : 0.000001 f : 0.000036 + f+1 : 0.000006 + f-1 : 0.000008 + f+2 : 0.000004 + f-2 : 0.000002 + f+3 : 0.000006 + f-3 : 0.000008 + + 20 H s : 0.839395 s : 0.839395 + pz : 0.013773 p : 0.039685 + px : 0.014493 + py : 0.011419 + dz2 : 0.000745 d : 0.004060 + dxz : 0.000240 + dyz : 0.001024 + dx2y2 : 0.000874 + dxy : 0.001178 + f0 : 0.000001 f : 0.000036 + f+1 : 0.000002 + f-1 : 0.000011 + f+2 : 0.000004 + f-2 : 0.000003 + f+3 : 0.000005 + f-3 : 0.000011 + + 21 H s : 0.842948 s : 0.842948 + pz : 0.013071 p : 0.041643 + px : 0.016151 + py : 0.012421 + dz2 : 0.000726 d : 0.004176 + dxz : 0.000139 + dyz : 0.001153 + dx2y2 : 0.000451 + dxy : 0.001707 + f0 : 0.000002 f : 0.000037 + f+1 : 0.000001 + f-1 : 0.000011 + f+2 : 0.000004 + f-2 : 0.000002 + f+3 : 0.000014 + f-3 : 0.000003 + + 22 H s : 0.865105 s : 0.865105 + pz : 0.013320 p : 0.040666 + px : 0.012830 + py : 0.014516 + dz2 : 0.000630 d : 0.004174 + dxz : 0.001142 + dyz : 0.000248 + dx2y2 : 0.001010 + dxy : 0.001143 + f0 : 0.000002 f : 0.000038 + f+1 : 0.000009 + f-1 : 0.000002 + f+2 : 0.000004 + f-2 : 0.000003 + f+3 : 0.000012 + f-3 : 0.000005 + + 23 H s : 0.868661 s : 0.868661 + pz : 0.013456 p : 0.043317 + px : 0.012794 + py : 0.017067 + dz2 : 0.000742 d : 0.003736 + dxz : 0.001351 + dyz : 0.001333 + dx2y2 : 0.000127 + dxy : 0.000183 + f0 : 0.000006 f : 0.000029 + f+1 : 0.000008 + f-1 : 0.000010 + f+2 : 0.000002 + f-2 : 0.000003 + f+3 : 0.000000 + f-3 : 0.000000 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.101977 + 1 C : -0.051262 + 2 C : 0.120380 + 3 C : 0.067985 + 4 C : 0.045633 + 5 C : 0.253137 + 6 C : 0.156867 + 7 C : 0.147329 + 8 C : 0.125120 + 9 C : 0.103595 + 10 H : -0.081906 + 11 H : -0.050773 + 12 H : -0.081197 + 13 H : -0.081632 + 14 H : -0.084173 + 15 H : -0.114085 + 16 H : -0.111004 + 17 H : -0.062790 + 18 H : -0.056162 + 19 H : -0.067827 + 20 H : -0.061988 + 21 H : -0.062905 + 22 H : -0.065238 + 23 H : -0.089080 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.597759 s : 2.597759 + pz : 0.923589 p : 2.726757 + px : 0.962655 + py : 0.840513 + dz2 : 0.128931 d : 0.522994 + dxz : 0.156162 + dyz : 0.101031 + dx2y2 : 0.056360 + dxy : 0.080510 + f0 : 0.007190 f : 0.048023 + f+1 : 0.014040 + f-1 : 0.007770 + f+2 : 0.006101 + f-2 : 0.004927 + f+3 : 0.003070 + f-3 : 0.004925 + g0 : 0.000365 g : 0.002490 + g+1 : 0.000324 + g-1 : 0.000276 + g+2 : 0.000328 + g-2 : 0.000233 + g+3 : 0.000130 + g-3 : 0.000333 + g+4 : 0.000300 + g-4 : 0.000202 + + 1 C s : 2.541302 s : 2.541302 + pz : 0.920785 p : 2.740000 + px : 0.910337 + py : 0.908877 + dz2 : 0.149267 d : 0.699141 + dxz : 0.138597 + dyz : 0.140441 + dx2y2 : 0.149371 + dxy : 0.121466 + f0 : 0.009733 f : 0.068728 + f+1 : 0.012390 + f-1 : 0.009267 + f+2 : 0.010260 + f-2 : 0.007862 + f+3 : 0.008710 + f-3 : 0.010507 + g0 : 0.000289 g : 0.002091 + g+1 : 0.000310 + g-1 : 0.000199 + g+2 : 0.000167 + g-2 : 0.000281 + g+3 : 0.000172 + g-3 : 0.000181 + g+4 : 0.000245 + g-4 : 0.000248 + + 2 C s : 2.602645 s : 2.602645 + pz : 0.972781 p : 2.702359 + px : 0.945033 + py : 0.784545 + dz2 : 0.147670 d : 0.524286 + dxz : 0.139025 + dyz : 0.038745 + dx2y2 : 0.092579 + dxy : 0.106266 + f0 : 0.008472 f : 0.047882 + f+1 : 0.010507 + f-1 : 0.002640 + f+2 : 0.008118 + f-2 : 0.006090 + f+3 : 0.005601 + f-3 : 0.006454 + g0 : 0.000159 g : 0.002448 + g+1 : 0.000445 + g-1 : 0.000123 + g+2 : 0.000236 + g-2 : 0.000188 + g+3 : 0.000332 + g-3 : 0.000299 + g+4 : 0.000391 + g-4 : 0.000275 + + 3 C s : 2.602772 s : 2.602772 + pz : 0.969226 p : 2.747654 + px : 0.968815 + py : 0.809613 + dz2 : 0.147804 d : 0.529655 + dxz : 0.147818 + dyz : 0.038958 + dx2y2 : 0.097189 + dxy : 0.097886 + f0 : 0.009087 f : 0.049408 + f+1 : 0.011118 + f-1 : 0.002778 + f+2 : 0.008625 + f-2 : 0.006472 + f+3 : 0.005317 + f-3 : 0.006011 + g0 : 0.000181 g : 0.002527 + g+1 : 0.000442 + g-1 : 0.000123 + g+2 : 0.000256 + g-2 : 0.000196 + g+3 : 0.000341 + g-3 : 0.000322 + g+4 : 0.000395 + g-4 : 0.000269 + + 4 C s : 2.615153 s : 2.615153 + pz : 0.972466 p : 2.743636 + px : 0.968873 + py : 0.802297 + dz2 : 0.153057 d : 0.544440 + dxz : 0.146622 + dyz : 0.038041 + dx2y2 : 0.102181 + dxy : 0.104539 + f0 : 0.008614 f : 0.048615 + f+1 : 0.011233 + f-1 : 0.002893 + f+2 : 0.008353 + f-2 : 0.006339 + f+3 : 0.005204 + f-3 : 0.005980 + g0 : 0.000175 g : 0.002524 + g+1 : 0.000430 + g-1 : 0.000123 + g+2 : 0.000254 + g-2 : 0.000207 + g+3 : 0.000335 + g-3 : 0.000307 + g+4 : 0.000418 + g-4 : 0.000273 + + 5 C s : 2.626476 s : 2.626476 + pz : 0.972983 p : 2.754070 + px : 0.969076 + py : 0.812011 + dz2 : 0.134293 d : 0.334032 + dxz : 0.075363 + dyz : 0.031328 + dx2y2 : 0.054812 + dxy : 0.038236 + f0 : 0.006049 f : 0.030568 + f+1 : 0.007521 + f-1 : 0.001934 + f+2 : 0.005181 + f-2 : 0.005165 + f+3 : 0.002155 + f-3 : 0.002563 + g0 : 0.000131 g : 0.001718 + g+1 : 0.000354 + g-1 : 0.000139 + g+2 : 0.000135 + g-2 : 0.000157 + g+3 : 0.000234 + g-3 : 0.000230 + g+4 : 0.000180 + g-4 : 0.000157 + + 6 C s : 2.537683 s : 2.537683 + pz : 0.924465 p : 2.704320 + px : 0.881044 + py : 0.898812 + dz2 : 0.139916 d : 0.547947 + dxz : 0.084787 + dyz : 0.054960 + dx2y2 : 0.139713 + dxy : 0.128569 + f0 : 0.006726 f : 0.051805 + f+1 : 0.006884 + f-1 : 0.003868 + f+2 : 0.008154 + f-2 : 0.007505 + f+3 : 0.008567 + f-3 : 0.010101 + g0 : 0.000181 g : 0.001378 + g+1 : 0.000068 + g-1 : 0.000034 + g+2 : 0.000141 + g-2 : 0.000180 + g+3 : 0.000178 + g-3 : 0.000173 + g+4 : 0.000141 + g-4 : 0.000282 + + 7 C s : 2.539674 s : 2.539674 + pz : 0.886415 p : 2.711559 + px : 0.893663 + py : 0.931481 + dz2 : 0.122189 d : 0.547937 + dxz : 0.132629 + dyz : 0.102189 + dx2y2 : 0.081648 + dxy : 0.109282 + f0 : 0.008246 f : 0.052116 + f+1 : 0.011688 + f-1 : 0.007609 + f+2 : 0.006449 + f-2 : 0.005770 + f+3 : 0.006052 + f-3 : 0.006301 + g0 : 0.000185 g : 0.001385 + g+1 : 0.000282 + g-1 : 0.000264 + g+2 : 0.000147 + g-2 : 0.000041 + g+3 : 0.000123 + g-3 : 0.000088 + g+4 : 0.000105 + g-4 : 0.000150 + + 8 C s : 2.541943 s : 2.541943 + pz : 0.890728 p : 2.730402 + px : 0.915293 + py : 0.924381 + dz2 : 0.131506 d : 0.548209 + dxz : 0.118379 + dyz : 0.115464 + dx2y2 : 0.114068 + dxy : 0.068793 + f0 : 0.007279 f : 0.052876 + f+1 : 0.011289 + f-1 : 0.010095 + f+2 : 0.006618 + f-2 : 0.006274 + f+3 : 0.004612 + f-3 : 0.006710 + g0 : 0.000176 g : 0.001450 + g+1 : 0.000282 + g-1 : 0.000287 + g+2 : 0.000043 + g-2 : 0.000176 + g+3 : 0.000172 + g-3 : 0.000120 + g+4 : 0.000093 + g-4 : 0.000101 + + 9 C s : 2.604847 s : 2.604847 + pz : 0.947575 p : 2.719586 + px : 0.948182 + py : 0.823829 + dz2 : 0.138173 d : 0.521658 + dxz : 0.116528 + dyz : 0.047379 + dx2y2 : 0.116271 + dxy : 0.103307 + f0 : 0.003798 f : 0.047840 + f+1 : 0.013798 + f-1 : 0.004475 + f+2 : 0.007765 + f-2 : 0.005936 + f+3 : 0.005718 + f-3 : 0.006351 + g0 : 0.000251 g : 0.002474 + g+1 : 0.000170 + g-1 : 0.000130 + g+2 : 0.000244 + g-2 : 0.000315 + g+3 : 0.000245 + g-3 : 0.000399 + g+4 : 0.000419 + g-4 : 0.000300 + + 10 H s : 0.788089 s : 0.788089 + pz : 0.068986 p : 0.232308 + px : 0.083162 + py : 0.080160 + dz2 : 0.012976 d : 0.059870 + dxz : 0.011091 + dyz : 0.008968 + dx2y2 : 0.015058 + dxy : 0.011778 + f0 : 0.000105 f : 0.001639 + f+1 : 0.000312 + f-1 : 0.000219 + f+2 : 0.000261 + f-2 : 0.000251 + f+3 : 0.000290 + f-3 : 0.000202 + + 11 H s : 0.750973 s : 0.750973 + pz : 0.075494 p : 0.234122 + px : 0.060569 + py : 0.098058 + dz2 : 0.015327 d : 0.064012 + dxz : 0.005251 + dyz : 0.014205 + dx2y2 : 0.012852 + dxy : 0.016377 + f0 : 0.000123 f : 0.001667 + f+1 : 0.000017 + f-1 : 0.000501 + f+2 : 0.000247 + f-2 : 0.000252 + f+3 : 0.000271 + f-3 : 0.000255 + + 12 H s : 0.789573 s : 0.789573 + pz : 0.111042 p : 0.230329 + px : 0.056941 + py : 0.062346 + dz2 : 0.018946 d : 0.059668 + dxz : 0.019283 + dyz : 0.017792 + dx2y2 : 0.002125 + dxy : 0.001523 + f0 : 0.000487 f : 0.001626 + f+1 : 0.000456 + f-1 : 0.000456 + f+2 : 0.000122 + f-2 : 0.000096 + f+3 : 0.000005 + f-3 : 0.000003 + + 13 H s : 0.782231 s : 0.782231 + pz : 0.112398 p : 0.237500 + px : 0.062765 + py : 0.062337 + dz2 : 0.018946 d : 0.060276 + dxz : 0.019604 + dyz : 0.017834 + dx2y2 : 0.002182 + dxy : 0.001711 + f0 : 0.000489 f : 0.001624 + f+1 : 0.000461 + f-1 : 0.000450 + f+2 : 0.000122 + f-2 : 0.000095 + f+3 : 0.000005 + f-3 : 0.000003 + + 14 H s : 0.795130 s : 0.795130 + pz : 0.112640 p : 0.228325 + px : 0.056502 + py : 0.059183 + dz2 : 0.018421 d : 0.059111 + dxz : 0.019916 + dyz : 0.017450 + dx2y2 : 0.001947 + dxy : 0.001377 + f0 : 0.000483 f : 0.001607 + f+1 : 0.000470 + f-1 : 0.000441 + f+2 : 0.000119 + f-2 : 0.000088 + f+3 : 0.000004 + f-3 : 0.000003 + + 15 H s : 0.815083 s : 0.815083 + pz : 0.062279 p : 0.239408 + px : 0.105553 + py : 0.071576 + dz2 : 0.007192 d : 0.057993 + dxz : 0.017926 + dyz : 0.002134 + dx2y2 : 0.013825 + dxy : 0.016916 + f0 : 0.000149 f : 0.001601 + f+1 : 0.000313 + f-1 : 0.000041 + f+2 : 0.000255 + f-2 : 0.000124 + f+3 : 0.000362 + f-3 : 0.000356 + + 16 H s : 0.812176 s : 0.812176 + pz : 0.110347 p : 0.239068 + px : 0.062273 + py : 0.066449 + dz2 : 0.018096 d : 0.058169 + dxz : 0.019107 + dyz : 0.018336 + dx2y2 : 0.001530 + dxy : 0.001100 + f0 : 0.000480 f : 0.001591 + f+1 : 0.000467 + f-1 : 0.000485 + f+2 : 0.000090 + f-2 : 0.000066 + f+3 : 0.000003 + f-3 : 0.000001 + + 17 H s : 0.773445 s : 0.773445 + pz : 0.109093 p : 0.226424 + px : 0.056468 + py : 0.060863 + dz2 : 0.016943 d : 0.061271 + dxz : 0.021064 + dyz : 0.022353 + dx2y2 : 0.000686 + dxy : 0.000225 + f0 : 0.000431 f : 0.001651 + f+1 : 0.000562 + f-1 : 0.000611 + f+2 : 0.000035 + f-2 : 0.000011 + f+3 : 0.000001 + f-3 : 0.000000 + + 18 H s : 0.762556 s : 0.762556 + pz : 0.066894 p : 0.229553 + px : 0.061987 + py : 0.100672 + dz2 : 0.010766 d : 0.062397 + dxz : 0.003322 + dyz : 0.015461 + dx2y2 : 0.015963 + dxy : 0.016886 + f0 : 0.000097 f : 0.001656 + f+1 : 0.000062 + f-1 : 0.000411 + f+2 : 0.000207 + f-2 : 0.000161 + f+3 : 0.000298 + f-3 : 0.000422 + + 19 H s : 0.776663 s : 0.776663 + pz : 0.066830 p : 0.228129 + px : 0.075881 + py : 0.085418 + dz2 : 0.012373 d : 0.061382 + dxz : 0.008596 + dyz : 0.010164 + dx2y2 : 0.019302 + dxy : 0.010947 + f0 : 0.000091 f : 0.001653 + f+1 : 0.000224 + f-1 : 0.000288 + f+2 : 0.000188 + f-2 : 0.000254 + f+3 : 0.000252 + f-3 : 0.000354 + + 20 H s : 0.768470 s : 0.768470 + pz : 0.062350 p : 0.229980 + px : 0.062274 + py : 0.105357 + dz2 : 0.009548 d : 0.061888 + dxz : 0.003051 + dyz : 0.016570 + dx2y2 : 0.014764 + dxy : 0.017956 + f0 : 0.000105 f : 0.001650 + f+1 : 0.000057 + f-1 : 0.000386 + f+2 : 0.000222 + f-2 : 0.000174 + f+3 : 0.000304 + f-3 : 0.000402 + + 21 H s : 0.766342 s : 0.766342 + pz : 0.061456 p : 0.233318 + px : 0.063376 + py : 0.108486 + dz2 : 0.009130 d : 0.061617 + dxz : 0.001404 + dyz : 0.018082 + dx2y2 : 0.011490 + dxy : 0.021512 + f0 : 0.000107 f : 0.001627 + f+1 : 0.000019 + f-1 : 0.000406 + f+2 : 0.000287 + f-2 : 0.000095 + f+3 : 0.000490 + f-3 : 0.000223 + + 22 H s : 0.770988 s : 0.770988 + pz : 0.060886 p : 0.230735 + px : 0.100126 + py : 0.069724 + dz2 : 0.008347 d : 0.061866 + dxz : 0.016576 + dyz : 0.003212 + dx2y2 : 0.017021 + dxy : 0.016710 + f0 : 0.000123 f : 0.001649 + f+1 : 0.000333 + f-1 : 0.000066 + f+2 : 0.000214 + f-2 : 0.000161 + f+3 : 0.000485 + f-3 : 0.000267 + + 23 H s : 0.798249 s : 0.798249 + pz : 0.109818 p : 0.230275 + px : 0.055652 + py : 0.064805 + dz2 : 0.017811 d : 0.058932 + dxz : 0.019737 + dyz : 0.018250 + dx2y2 : 0.001420 + dxy : 0.001715 + f0 : 0.000466 f : 0.001624 + f+1 : 0.000491 + f-1 : 0.000466 + f+2 : 0.000091 + f-2 : 0.000103 + f+3 : 0.000003 + f-3 : 0.000004 + + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 6.1929 6.0000 -0.1929 3.9576 3.9576 -0.0000 + 1 C 5.9172 6.0000 0.0828 3.7797 3.7797 -0.0000 + 2 C 6.1129 6.0000 -0.1129 3.9480 3.9480 -0.0000 + 3 C 6.0874 6.0000 -0.0874 3.9641 3.9641 -0.0000 + 4 C 6.0681 6.0000 -0.0681 3.9567 3.9567 -0.0000 + 5 C 6.2304 6.0000 -0.2304 3.9116 3.9116 0.0000 + 6 C 6.2278 6.0000 -0.2278 3.8166 3.8166 -0.0000 + 7 C 6.2247 6.0000 -0.2247 3.8853 3.8853 0.0000 + 8 C 6.1794 6.0000 -0.1794 3.9202 3.9202 -0.0000 + 9 C 6.0854 6.0000 -0.0854 3.9201 3.9201 -0.0000 + 10 H 0.8834 1.0000 0.1166 1.0096 1.0096 -0.0000 + 11 H 0.9100 1.0000 0.0900 1.0381 1.0381 -0.0000 + 12 H 0.9408 1.0000 0.0592 1.0525 1.0525 -0.0000 + 13 H 0.9381 1.0000 0.0619 1.0541 1.0541 -0.0000 + 14 H 0.9295 1.0000 0.0705 1.0465 1.0465 0.0000 + 15 H 0.8952 1.0000 0.1048 1.0242 1.0242 0.0000 + 16 H 0.9095 1.0000 0.0905 1.0409 1.0409 0.0000 + 17 H 0.9018 1.0000 0.0982 1.0087 1.0087 -0.0000 + 18 H 0.8647 1.0000 0.1353 1.0126 1.0126 0.0000 + 19 H 0.9031 1.0000 0.0969 1.0056 1.0056 -0.0000 + 20 H 0.8832 1.0000 0.1168 1.0126 1.0126 0.0000 + 21 H 0.8888 1.0000 0.1112 0.9983 0.9983 -0.0000 + 22 H 0.9100 1.0000 0.0900 1.0120 1.0120 -0.0000 + 23 H 0.9157 1.0000 0.0843 1.0289 1.0289 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 0.9804 B( 0-C , 9-C ) : 1.8550 B( 0-C , 10-H ) : 0.9789 +B( 1-C , 2-C ) : 0.9720 B( 1-C , 6-C ) : 0.8710 B( 1-C , 11-H ) : 0.9597 +B( 2-C , 3-C ) : 1.7310 B( 2-C , 5-C ) : 0.1153 B( 2-C , 12-H ) : 1.0031 +B( 3-C , 4-C ) : 1.1285 B( 3-C , 13-H ) : 0.9983 B( 4-C , 5-C ) : 1.7492 +B( 4-C , 14-H ) : 0.9937 B( 5-C , 15-H ) : 0.9858 B( 5-C , 16-H ) : 0.9960 +B( 6-C , 7-C ) : 0.9340 B( 6-C , 17-H ) : 0.9824 B( 6-C , 18-H ) : 0.9798 +B( 7-C , 8-C ) : 0.9495 B( 7-C , 19-H ) : 0.9817 B( 7-C , 20-H ) : 0.9777 +B( 8-C , 9-C ) : 0.9938 B( 8-C , 21-H ) : 0.9618 B( 8-C , 22-H ) : 0.9722 +B( 9-C , 23-H ) : 0.9860 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 2 min 12 sec + +Total time .... 132.592 sec +Sum of individual times .... 127.789 sec ( 96.4%) + +SCF preparation .... 1.133 sec ( 0.9%) +Fock matrix formation .... 110.671 sec ( 83.5%) + Startup .... 0.417 sec ( 0.4% of F) + Split-RI-J .... 90.582 sec ( 81.8% of F) + XC integration .... 23.028 sec ( 20.8% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 2.745 sec ( 11.9% of XC) + Density eval. .... 7.874 sec ( 34.2% of XC) + XC-Functional eval. .... 0.099 sec ( 0.4% of XC) + XC-Potential eval. .... 9.023 sec ( 39.2% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 1.454 sec ( 1.1%) +Total Energy calculation .... 0.806 sec ( 0.6%) +Population analysis .... 0.344 sec ( 0.3%) +Orbital Transformation .... 2.043 sec ( 1.5%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 5.634 sec ( 4.2%) +SOSCF solution .... 5.702 sec ( 4.3%) +Finished LeanSCF after 132.7 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 206.0 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 24 +Number of basis functions ... 1452 +Max core memory ... 4096 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... NO +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... YES ( 14 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... YES ( 14 nuclei) +Geometric perturbations ... NO ( 24 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.2001, -0.2850, 0.0467) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.2 sec) +Calculating integrals ... Nucleus-Orbit integrals done ( 6.4 sec) +Calculating integrals ... SD/FC/EFG integrals done ( 5.5 sec) + +Property integrals calculated in 12.1 sec + +Maximum memory used throughout the entire PROPINT-calculation: 215.5 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -389.074922106765 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF RESPONSE CALCULATION +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 24 +Number of basis functions ... 1452 +Max core memory ... 4096 MB + +Electric field perturbation ... NO +Quadrupolar field perturbation ... NO +Magnetic field perturbation (no GIAO) ... NO +Magnetic field perturbation (with GIAO) ... NO +Linear momentum (velocity) perturbation ... NO +Spin-orbit coupling perturbation ... NO +Choice of electric origin ... Center of mass +Position of electric origin ... -0.200095 -0.284951 0.046730 +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 +Nuclear geometric perturbations ... NO ( 72 perturbations) +Nucleus-orbit perturbations ... YES ( 33 perturbations) +Spin-dipole/Fermi contact perturbations ... YES ( 77 perturbations) + +Total number of real perturbations ... 0 +Total number of imaginary perturbations ... 33 +Total number of triplet perturbations ... 77 +Total number of SOC perturbations ... 0 + +Using XC Grid ... (orca_sscc.grid_cpscf.tmp) +Recalculating density on grid ... (orca_sscc.grho_cpscf0.tmp) done +Calculating the xc-kernel ... (orca_sscc.fxc_cpscf0.tmp) done + + *************************** + * IMAGINARY PERTURBATIONS * + *************************** + + + +------------------- +SHARK CP-SCF DRIVER +------------------- + +Dimension of the orbital basis ... 1452 +Dimension of the CPSCF-problem ... 52355 +Number of operators ... 1 +Max. number of iterations ... 128 +Convergence Tolerance ... 1.0e-04 +Number of perturbations ... 33 +Perturbation type ... IMAGINARY + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 3.0725e-17 ( 2.7 sec 33/ 33 done) + +CP-SCF equations solved in 2.7 sec +Response densities calculated in 1.7 sec + + ************************* + * TRIPLET PERTURBATIONS * + ************************* + + + +------------------- +SHARK CP-SCF DRIVER +------------------- + +Dimension of the orbital basis ... 1452 +Dimension of the CPSCF-problem ... 52355 +Number of operators ... 1 +Max. number of iterations ... 128 +Convergence Tolerance ... 1.0e-04 +Number of perturbations ... 77 +Perturbation type ... TRIPLET + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 7.3793e-01 ( 36.6 sec 0/ 77 done) + ITERATION 1: ||err||_max = 9.4130e-02 ( 38.3 sec 0/ 77 done) + ITERATION 2: ||err||_max = 2.9619e-02 ( 40.0 sec 0/ 77 done) + ITERATION 3: ||err||_max = 4.2068e-03 ( 37.3 sec 4/ 77 done) + ITERATION 4: ||err||_max = 8.5323e-04 ( 38.8 sec 53/ 77 done) + ITERATION 5: ||err||_max = 1.7808e-04 ( 13.2 sec 76/ 77 done) + ITERATION 6: ||err||_max = 2.7107e-05 ( 0.6 sec 77/ 77 done) + +CP-SCF equations solved in 204.9 sec +Response densities calculated in 0.0 sec + +Maximum memory used throughout the entire SCFRESP-calculation: 2665.2 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 24 +Number of basis functions ... 1452 +Max core memory ... 4096 MB + +Electric properties: +Dipole moment ... YES +Quadrupole moment ... NO +Static polarizability (Dipole/Dipole) ... NO +Static polarizability (Dipole/Quad.) ... NO +Static polarizability (Quad./Quad.) ... NO +Static polarizability (Velocity) ... NO +Static hyperpolarizability ... NO + +Atomic electric properties: +Dipole moment ... NO +Quadrupole moment ... NO +Static polarizability ... NO + +Choice of electric origin ... Center of mass +Position of electric origin ... -0.200095 -0.284951 0.046730 + +General magnetic properties: +Magnetizability ... NO + +EPR properties: +g-Tensor (aka g-matrix) ... NO +Zero-Field splitting spin-orbit ... NO +Zero-field splitting spin-spin ... NO +Hyperfine couplings ... NO ( 0 nuclei) +Quadrupole couplings ... NO ( 0 nuclei) +Contact density ... NO ( 0 nuclei) + +NMR properties: +Chemical shifts ... NO ( 0 nuclei) +Spin-rotation constants ... NO ( 0 nuclei) +Spin-spin couplings ... YES ( 14 nuclei, 60 pairs) + +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 + +Properties with geometric perturbations: +SCF Hessian ... NO +IR spectrum ... NO +VCD spectrum ... NO +X-ray spectroscopy properties: +SCF XES/XAS/RIXS spectra ... NO + +SCF SOC stabilization energy ... NO +Diagonal Born-Oppenheimer correction ... NO + +------------- +DIPOLE MOMENT +------------- + +Method : SCF +Type of density : Electron Density +Multiplicity : 1 +Irrep : 0 +Energy : -389.0749221067652002 Eh +Basis : AO + X Y Z +Electronic contribution: -2.192181154 -1.484647606 0.444549810 +Nuclear contribution : 2.602557597 1.500197328 -0.607799114 + ----------------------------------------- +Total Dipole Moment : 0.410376443 0.015549723 -0.163249304 + ----------------------------------------- +Magnitude (a.u.) : 0.441928676 +Magnitude (Debye) : 1.123293424 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.106116 0.020196 0.018529 +Rotational constants in MHz : 3181.284276 605.449195 555.497698 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 0.407267 0.168853 0.030384 +x,y,z [Debye]: 1.035191 0.429189 0.077230 + + + +Dipole moment calculation done in 0.1 sec + + +----------------------------------------------------------------------- + NMR SPIN-SPIN COUPLING CONSTANTS + ================================ + + Number of nuclear pairs to calculate something: 60 + ---- + Number of nuclear pairs to calculate DSO terms: 60 + Number of nuclear pairs to calculate PSO terms: 60 + Number of nuclear pairs to calculate FC terms: 60 + Number of nuclear pairs to calculate SD terms: 60 + Number of nuclear pairs to calculate SD/FC terms: 60 +----------------------------------------------------------------------- + +Performing DSO num. integration ... done ( 0.8 sec) + +Processing PSO nuclear pairs ... done ( 3.5 sec) +Processing SD/FC nuclear pairs ... done ( 7.0 sec) + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 11 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6605 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.0136 0.2951 -1.1566 + -1.1385 -3.0872 3.5171 + -3.0129 -2.4765 3.3980 +Paramagnetic contribution to J (Hz): + 1.7226 -0.3032 0.9531 + 1.1748 2.7304 -3.4830 + 2.7982 2.4837 -2.6960 +Fermi-contact contribution to J (Hz): + 2.0000 0.0000 0.0000 + 0.0000 2.0000 0.0000 + 0.0000 0.0000 2.0000 +Spin-dipolar contribution to J (Hz): + -0.0342 0.0750 0.0916 + -0.0138 0.0575 0.0729 + -0.0680 -0.0753 0.1046 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.2516 0.0229 -0.6965 + 0.0229 0.0719 -0.0994 + -0.6965 -0.0994 -0.3236 + +Total spin-spin coupling tensor J (Hz): + 1.9265 0.0898 -0.8084 + 0.0453 1.7726 0.0076 + -0.9791 -0.1675 2.4830 + + Diagonalized JT*J matrix: + + J[10,11](DSO) -2.033 -2.897 3.226 iso= -0.568 + J[10,11](PSO) 1.904 2.553 -2.700 iso= 0.586 + J[10,11](FC) 2.000 2.000 2.000 iso= 2.000 + J[10,11](SD) 0.027 0.055 0.046 iso= 0.043 + J[10,11](SD/FC) -0.629 0.054 0.575 iso= -0.000 + --------------- --------------- --------------- --------------- + J[10,11](Total) 1.269 1.765 3.148 iso= 2.061 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 12 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7798 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.8846 -0.9974 1.6877 + 0.2640 -2.0236 -0.2656 + 0.3411 -2.1681 1.1720 +Paramagnetic contribution to J (Hz): + 2.7652 0.9565 -1.5844 + -0.2881 1.9291 0.2225 + -0.1982 2.0558 -1.0542 +Fermi-contact contribution to J (Hz): + -0.4538 0.0000 0.0000 + 0.0000 -0.4538 0.0000 + 0.0000 0.0000 -0.4538 +Spin-dipolar contribution to J (Hz): + -0.0393 0.0098 0.0140 + 0.0533 0.0025 0.0270 + -0.0220 -0.0056 -0.0477 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0365 0.0114 -0.1302 + 0.0114 0.1168 0.1802 + -0.1302 0.1802 -0.1533 + +Total spin-spin coupling tensor J (Hz): + -0.5759 -0.0198 -0.0129 + 0.0407 -0.4290 0.1641 + -0.0094 0.0623 -0.5370 + + Diagonalized JT*J matrix: + + J[10,12](DSO) -2.303 -3.007 1.574 iso= -1.245 + J[10,12](PSO) 2.192 2.838 -1.389 iso= 1.213 + J[10,12](FC) -0.454 -0.454 -0.454 iso= -0.454 + J[10,12](SD) -0.001 -0.026 -0.057 iso= -0.028 + J[10,12](SD/FC) 0.208 0.079 -0.286 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,12](Total) -0.358 -0.570 -0.613 iso= -0.514 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3794 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.0657 -2.0923 1.6161 + 0.0575 4.6891 -1.2593 + -1.6697 1.8501 1.1629 +Paramagnetic contribution to J (Hz): + -0.8556 1.4580 -1.4938 + -0.6866 -4.4775 1.1359 + 1.7374 -1.9538 -1.5806 +Fermi-contact contribution to J (Hz): + -0.2853 0.0000 0.0000 + 0.0000 -0.2853 0.0000 + 0.0000 0.0000 -0.2853 +Spin-dipolar contribution to J (Hz): + 0.0027 -0.0164 -0.1187 + -0.0936 0.0855 0.0377 + 0.0899 -0.0994 -0.0265 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.3661 -0.4127 -0.0157 + -0.4127 0.6990 -0.0257 + -0.0157 -0.0257 -0.3329 + +Total spin-spin coupling tensor J (Hz): + -0.4386 -1.0634 -0.0120 + -1.1354 0.7108 -0.1114 + 0.1419 -0.2288 -1.0625 + + Diagonalized JT*J matrix: + + J[10,13](DSO) 1.319 1.243 4.356 iso= 2.306 + J[10,13](PSO) -1.701 -1.586 -3.627 iso= -2.305 + J[10,13](FC) -0.285 -0.285 -0.285 iso= -0.285 + J[10,13](SD) 0.012 -0.049 0.099 iso= 0.021 + J[10,13](SD/FC) -0.234 -0.443 0.677 iso= -0.000 + --------------- --------------- --------------- --------------- + J[10,13](Total) -0.889 -1.121 1.220 iso= -0.263 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9103 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.8800 -1.0698 1.2481 + 0.0815 -0.7654 -0.3148 + 0.8739 -0.9724 -0.1266 +Paramagnetic contribution to J (Hz): + 0.9154 1.0236 -1.1871 + -0.1254 0.7365 0.2833 + -0.7997 0.9403 0.1281 +Fermi-contact contribution to J (Hz): + 0.1442 0.0000 0.0000 + 0.0000 0.1442 0.0000 + 0.0000 0.0000 0.1442 +Spin-dipolar contribution to J (Hz): + -0.0031 0.0053 -0.0097 + 0.0072 0.0027 0.0012 + 0.0128 -0.0017 -0.0035 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0614 0.0505 -0.0089 + 0.0505 0.0077 0.0030 + -0.0089 0.0030 0.0533 + +Total spin-spin coupling tensor J (Hz): + 0.1150 0.0096 0.0425 + 0.0139 0.1257 -0.0273 + 0.0781 -0.0308 0.1955 + + Diagonalized JT*J matrix: + + J[10,14](DSO) -1.441 -1.193 0.862 iso= -0.591 + J[10,14](PSO) 1.418 1.140 -0.778 iso= 0.593 + J[10,14](FC) 0.144 0.144 0.144 iso= 0.144 + J[10,14](SD) -0.007 0.007 -0.003 iso= -0.001 + J[10,14](SD/FC) -0.041 0.035 0.006 iso= -0.000 + --------------- --------------- --------------- --------------- + J[10,14](Total) 0.072 0.133 0.231 iso= 0.145 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7007 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.1910 -0.8049 0.6874 + -0.0856 0.8939 -0.3232 + -0.8940 0.7548 0.0199 +Paramagnetic contribution to J (Hz): + -0.1231 0.7275 -0.7072 + 0.0057 -0.8984 0.3367 + 0.8856 -0.7463 -0.0800 +Fermi-contact contribution to J (Hz): + 0.0127 0.0000 0.0000 + 0.0000 0.0127 0.0000 + 0.0000 0.0000 0.0127 +Spin-dipolar contribution to J (Hz): + 0.0205 -0.0059 0.0038 + -0.0161 0.0032 -0.0135 + -0.0055 0.0053 0.0338 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0204 -0.0347 0.0065 + -0.0347 0.0144 -0.0013 + 0.0065 -0.0013 0.0064 + +Total spin-spin coupling tensor J (Hz): + 0.0807 -0.1179 -0.0096 + -0.1306 0.0259 -0.0013 + -0.0074 0.0125 -0.0071 + + Diagonalized JT*J matrix: + + J[10,16](DSO) -0.009 0.251 0.862 iso= 0.368 + J[10,16](PSO) -0.052 -0.306 -0.744 iso= -0.367 + J[10,16](FC) 0.013 0.013 0.013 iso= 0.013 + J[10,16](SD) 0.034 -0.002 0.025 iso= 0.019 + J[10,16](SD/FC) 0.006 -0.030 0.024 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,16](Total) -0.008 -0.073 0.180 iso= 0.033 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3874 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.9870 0.3340 -0.5839 + 0.5473 -2.0852 -0.9582 + -1.6933 -2.1101 0.0044 +Paramagnetic contribution to J (Hz): + 2.9021 -0.3029 0.5034 + -0.5085 2.0570 0.8465 + 1.6003 1.9850 0.1139 +Fermi-contact contribution to J (Hz): + 1.6387 0.0000 0.0000 + 0.0000 1.6387 0.0000 + 0.0000 0.0000 1.6387 +Spin-dipolar contribution to J (Hz): + 0.0066 -0.0027 0.0177 + -0.0104 -0.0001 0.0238 + -0.0153 0.0003 -0.0137 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0826 -0.1740 0.0760 + -0.1740 0.0843 0.1842 + 0.0760 0.1842 -0.1670 + +Total spin-spin coupling tensor J (Hz): + 1.6430 -0.1456 0.0131 + -0.1455 1.6946 0.0962 + -0.0323 0.0594 1.5763 + + Diagonalized JT*J matrix: + + J[10,17](DSO) 0.173 -2.321 -2.920 iso= -1.689 + J[10,17](PSO) -0.027 2.270 2.830 iso= 1.691 + J[10,17](FC) 1.639 1.639 1.639 iso= 1.639 + J[10,17](SD) -0.015 -0.004 0.012 iso= -0.002 + J[10,17](SD/FC) -0.276 0.002 0.274 iso= -0.000 + --------------- --------------- --------------- --------------- + J[10,17](Total) 1.494 1.586 1.834 iso= 1.638 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8295 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.7092 0.1313 -0.3120 + 1.8563 0.5598 -2.8756 + -0.9544 -0.9048 -1.5176 +Paramagnetic contribution to J (Hz): + 2.5973 -0.0754 0.2708 + -1.7699 -0.4933 2.7182 + 0.8614 0.7271 1.4947 +Fermi-contact contribution to J (Hz): + -0.4489 0.0000 0.0000 + 0.0000 -0.4489 0.0000 + 0.0000 0.0000 -0.4489 +Spin-dipolar contribution to J (Hz): + -0.0187 -0.0207 -0.0016 + -0.0118 -0.0243 0.0068 + -0.0343 0.0281 -0.0419 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1702 -0.0255 0.1139 + -0.0255 -0.1726 0.0996 + 0.1139 0.0996 0.0024 + +Total spin-spin coupling tensor J (Hz): + -0.4093 0.0097 0.0710 + 0.0490 -0.5793 -0.0511 + -0.0134 -0.0500 -0.5112 + + Diagonalized JT*J matrix: + + J[10,18](DSO) -2.660 0.809 -1.816 iso= -1.222 + J[10,18](PSO) 2.542 -0.649 1.706 iso= 1.200 + J[10,18](FC) -0.449 -0.449 -0.449 iso= -0.449 + J[10,18](SD) -0.028 -0.051 -0.005 iso= -0.028 + J[10,18](SD/FC) 0.194 -0.145 -0.049 iso= -0.000 + --------------- --------------- --------------- --------------- + J[10,18](Total) -0.400 -0.486 -0.614 iso= -0.500 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1028 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.1667 1.4306 -1.9168 + -0.7912 -2.2750 0.6510 + -1.8032 -1.1362 -0.7060 +Paramagnetic contribution to J (Hz): + 0.1940 -1.3660 1.7943 + 0.8187 2.1838 -0.6666 + 1.6681 1.0825 0.6652 +Fermi-contact contribution to J (Hz): + 0.1248 0.0000 0.0000 + 0.0000 0.1248 0.0000 + 0.0000 0.0000 0.1248 +Spin-dipolar contribution to J (Hz): + -0.0139 -0.0079 -0.0343 + -0.0214 -0.0035 -0.0011 + 0.0437 0.0034 -0.0302 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0790 -0.0217 0.0855 + -0.0217 0.0483 0.0200 + 0.0855 0.0200 0.0306 + +Total spin-spin coupling tensor J (Hz): + 0.0592 0.0351 -0.0713 + -0.0156 0.0784 0.0032 + -0.0059 -0.0303 0.0844 + + Diagonalized JT*J matrix: + + J[10,20](DSO) -1.806 -1.613 0.271 iso= -1.049 + J[10,20](PSO) 1.719 1.530 -0.206 iso= 1.014 + J[10,20](FC) 0.125 0.125 0.125 iso= 0.125 + J[10,20](SD) -0.018 0.001 -0.030 iso= -0.016 + J[10,20](SD/FC) 0.016 0.030 -0.046 iso= -0.000 + --------------- --------------- --------------- --------------- + J[10,20](Total) 0.035 0.072 0.115 iso= 0.074 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0986 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.1445 1.3422 -0.9707 + 2.7128 -0.3267 -1.0453 + 0.4202 0.4585 -2.9404 +Paramagnetic contribution to J (Hz): + 1.1909 -1.1911 0.9315 + -2.5879 0.3303 1.0148 + -0.3932 -0.4276 2.8355 +Fermi-contact contribution to J (Hz): + -3.3775 0.0000 0.0000 + 0.0000 -3.3775 0.0000 + 0.0000 0.0000 -3.3775 +Spin-dipolar contribution to J (Hz): + 0.0289 0.0095 0.0011 + 0.0225 0.0208 -0.0226 + 0.0398 -0.0356 0.0327 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0469 -0.2582 0.7517 + -0.2582 -0.4420 0.2595 + 0.7517 0.2595 0.4891 + +Total spin-spin coupling tensor J (Hz): + -3.3491 -0.0976 0.7136 + -0.1108 -3.7952 0.2063 + 0.8184 0.2547 -2.9606 + + Diagonalized JT*J matrix: + + J[10,21](DSO) -2.392 -2.512 0.492 iso= -1.471 + J[10,21](PSO) 2.349 2.405 -0.397 iso= 1.452 + J[10,21](FC) -3.378 -3.378 -3.378 iso= -3.378 + J[10,21](SD) 0.049 -0.010 0.044 iso= 0.027 + J[10,21](SD/FC) 1.017 -0.147 -0.870 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,21](Total) -2.355 -3.641 -4.109 iso= -3.368 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1992 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.7010 2.1127 -1.3456 + 0.1489 -2.3200 -0.1365 + 0.3422 0.2924 -2.8436 +Paramagnetic contribution to J (Hz): + -0.5444 -2.0279 1.3023 + -0.0396 2.2456 0.1266 + -0.3544 -0.2670 2.7356 +Fermi-contact contribution to J (Hz): + -1.6150 0.0000 0.0000 + 0.0000 -1.6150 0.0000 + 0.0000 0.0000 -1.6150 +Spin-dipolar contribution to J (Hz): + 0.0085 0.0111 -0.0079 + 0.0164 -0.0121 0.0006 + -0.0359 -0.0057 0.0381 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1211 -0.2173 0.4068 + -0.2173 -0.1358 0.1619 + 0.4068 0.1619 0.2570 + +Total spin-spin coupling tensor J (Hz): + -1.5709 -0.1214 0.3555 + -0.0915 -1.8372 0.1526 + 0.3586 0.1815 -1.4279 + + Diagonalized JT*J matrix: + + J[10,22](DSO) -1.856 -2.044 -0.563 iso= -1.488 + J[10,22](PSO) 1.833 1.979 0.625 iso= 1.479 + J[10,22](FC) -1.615 -1.615 -1.615 iso= -1.615 + J[10,22](SD) 0.007 -0.001 0.029 iso= 0.012 + J[10,22](SD/FC) 0.502 0.016 -0.518 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,22](Total) -1.129 -1.666 -2.041 iso= -1.612 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4269 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.2316 2.2413 -0.6886 + 0.1355 -0.9265 -0.0888 + 5.6698 3.5188 -1.7389 +Paramagnetic contribution to J (Hz): + -1.8048 -2.0158 1.6147 + 0.2115 0.4499 0.6832 + -5.1567 -3.1752 1.0458 +Fermi-contact contribution to J (Hz): + 10.8047 0.0000 0.0000 + 0.0000 10.8047 0.0000 + 0.0000 0.0000 10.8047 +Spin-dipolar contribution to J (Hz): + 0.0989 0.2339 -0.2724 + -0.0043 -0.1099 -0.2053 + 0.4608 0.1727 0.0216 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2239 -0.0859 -0.2128 + -0.0859 0.1117 -0.0720 + -0.2128 -0.0720 0.1118 + +Total spin-spin coupling tensor J (Hz): + 11.1066 0.3735 0.4408 + 0.2569 10.3298 0.3171 + 0.7611 0.4442 10.2451 + + Diagonalized JT*J matrix: + + J[10,23](DSO) -3.454 -1.085 4.106 iso= -0.145 + J[10,23](PSO) 2.266 0.597 -3.172 iso= -0.103 + J[10,23](FC) 10.805 10.805 10.805 iso= 10.805 + J[10,23](SD) -0.002 -0.175 0.188 iso= 0.004 + J[10,23](SD/FC) 0.219 0.124 -0.344 iso= -0.000 + --------------- --------------- --------------- --------------- + J[10,23](Total) 9.833 10.265 11.583 iso= 10.561 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 12 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4399 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.7270 -4.2842 -1.1018 + -0.7670 0.5700 0.2470 + 3.7017 -4.0954 -1.5189 +Paramagnetic contribution to J (Hz): + -1.2393 3.6982 1.4109 + 0.2424 -0.6816 -0.4796 + -3.3598 3.9123 1.2144 +Fermi-contact contribution to J (Hz): + 6.2751 0.0000 0.0000 + 0.0000 6.2751 0.0000 + 0.0000 0.0000 6.2751 +Spin-dipolar contribution to J (Hz): + 0.2092 -0.0995 0.0229 + -0.1281 0.1271 0.1633 + 0.0664 -0.0049 0.1803 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.3437 -0.0972 0.4183 + -0.0972 0.0440 -0.5818 + 0.4183 -0.5818 0.2991 + +Total spin-spin coupling tensor J (Hz): + 6.6284 -0.7827 0.7503 + -0.7499 6.3345 -0.6511 + 0.8266 -0.7698 6.4501 + + Diagonalized JT*J matrix: + + J[11,12](DSO) -2.219 -1.154 4.152 iso= 0.259 + J[11,12](PSO) 1.775 0.875 -3.357 iso= -0.235 + J[11,12](FC) 6.275 6.275 6.275 iso= 6.275 + J[11,12](SD) 0.177 0.102 0.237 iso= 0.172 + J[11,12](SD/FC) -0.336 -0.349 0.685 iso= -0.000 + --------------- --------------- --------------- --------------- + J[11,12](Total) 5.672 5.749 7.992 iso= 6.471 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6700 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.1492 -1.7123 -1.4643 + -0.5411 -1.1291 0.9381 + -2.1626 2.7186 -0.3292 +Paramagnetic contribution to J (Hz): + 2.1426 1.5934 1.2494 + 0.4431 1.0678 -0.7779 + 1.9854 -2.6017 0.3615 +Fermi-contact contribution to J (Hz): + -1.5888 0.0000 0.0000 + 0.0000 -1.5888 0.0000 + 0.0000 0.0000 -1.5888 +Spin-dipolar contribution to J (Hz): + -0.0433 -0.0060 0.0238 + 0.0615 -0.0180 -0.0274 + 0.0033 0.0002 -0.0285 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1521 -0.1151 -0.0941 + -0.1151 0.1428 0.1483 + -0.0941 0.1483 -0.2945 + +Total spin-spin coupling tensor J (Hz): + -1.4866 -0.2400 -0.2852 + -0.1516 -1.5253 0.2811 + -0.2679 0.2654 -1.8795 + + Diagonalized JT*J matrix: + + J[11,13](DSO) 1.541 -2.719 -2.430 iso= -1.202 + J[11,13](PSO) -1.282 2.573 2.281 iso= 1.191 + J[11,13](FC) -1.589 -1.589 -1.589 iso= -1.589 + J[11,13](SD) -0.069 -0.002 -0.019 iso= -0.030 + J[11,13](SD/FC) 0.286 0.035 -0.320 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,13](Total) -1.113 -1.702 -2.077 iso= -1.630 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6701 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.2509 -1.7381 -0.8180 + -0.2677 -0.4608 0.2211 + 1.0384 -0.6991 -1.2664 +Paramagnetic contribution to J (Hz): + -0.1386 1.6653 0.8234 + 0.1794 0.4336 -0.2285 + -1.0293 0.6888 1.2058 +Fermi-contact contribution to J (Hz): + 0.3262 0.0000 0.0000 + 0.0000 0.3262 0.0000 + 0.0000 0.0000 0.3262 +Spin-dipolar contribution to J (Hz): + 0.0238 0.0024 -0.0077 + -0.0108 0.0096 0.0088 + -0.0020 -0.0082 0.0093 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0861 0.0347 0.0362 + 0.0347 0.0754 -0.0221 + 0.0362 -0.0221 0.0106 + +Total spin-spin coupling tensor J (Hz): + 0.3762 -0.0358 0.0339 + -0.0644 0.3839 -0.0207 + 0.0433 -0.0405 0.2855 + + Diagonalized JT*J matrix: + + J[11,14](DSO) -1.186 -1.152 0.861 iso= -0.492 + J[11,14](PSO) 1.138 1.109 -0.747 iso= 0.500 + J[11,14](FC) 0.326 0.326 0.326 iso= 0.326 + J[11,14](SD) 0.013 0.011 0.018 iso= 0.014 + J[11,14](SD/FC) -0.022 0.036 -0.014 iso= -0.000 + --------------- --------------- --------------- --------------- + J[11,14](Total) 0.270 0.331 0.445 iso= 0.349 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4294 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.2783 1.3143 0.4060 + 0.1282 3.2877 0.5369 + -1.1398 -6.5676 -0.9899 +Paramagnetic contribution to J (Hz): + 0.9367 -0.9812 -0.5393 + 0.1922 -2.7590 -0.9847 + 0.9411 6.0190 0.8628 +Fermi-contact contribution to J (Hz): + 5.2808 0.0000 0.0000 + 0.0000 5.2808 0.0000 + 0.0000 0.0000 5.2808 +Spin-dipolar contribution to J (Hz): + 0.0311 0.0182 -0.1056 + 0.1097 0.1948 0.0037 + 0.0241 -0.0231 0.1672 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.3089 -0.0740 -0.0140 + -0.0740 0.2869 -0.4356 + -0.0140 -0.4356 0.0217 + +Total spin-spin coupling tensor J (Hz): + 4.6615 0.2772 -0.2529 + 0.3561 6.2912 -0.8797 + -0.1885 -1.0073 5.3426 + + Diagonalized JT*J matrix: + + J[11,17](DSO) -1.397 -2.486 4.902 iso= 0.340 + J[11,17](PSO) 0.971 2.090 -4.020 iso= -0.320 + J[11,17](FC) 5.281 5.281 5.281 iso= 5.281 + J[11,17](SD) 0.012 0.164 0.216 iso= 0.131 + J[11,17](SD/FC) -0.274 -0.285 0.558 iso= -0.000 + --------------- --------------- --------------- --------------- + J[11,17](Total) 4.594 4.764 6.938 iso= 5.432 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0679 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -5.3775 -0.0589 0.3078 + 0.4948 2.9131 2.2759 + 0.1818 0.7790 -4.6116 +Paramagnetic contribution to J (Hz): + 5.0618 0.2549 -0.2793 + -0.3210 -2.3044 -2.2003 + -0.1704 -0.6948 4.2936 +Fermi-contact contribution to J (Hz): + 11.3738 0.0000 0.0000 + 0.0000 11.3738 0.0000 + 0.0000 0.0000 11.3738 +Spin-dipolar contribution to J (Hz): + 0.0593 -0.0247 0.0149 + -0.0352 -0.0156 0.0049 + -0.0050 0.0164 0.0439 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0870 -0.6246 0.1161 + -0.6246 -0.0975 0.5271 + 0.1161 0.5271 0.1844 + +Total spin-spin coupling tensor J (Hz): + 11.0304 -0.4534 0.1595 + -0.4860 11.8694 0.6076 + 0.1225 0.6278 11.2841 + + Diagonalized JT*J matrix: + + J[11,18](DSO) -3.951 -4.946 1.821 iso= -2.359 + J[11,18](PSO) 3.929 4.613 -1.491 iso= 2.350 + J[11,18](FC) 11.374 11.374 11.374 iso= 11.374 + J[11,18](SD) 0.006 0.059 0.022 iso= 0.029 + J[11,18](SD/FC) -0.800 0.180 0.620 iso= -0.000 + --------------- --------------- --------------- --------------- + J[11,18](Total) 10.559 11.280 12.345 iso= 11.395 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8330 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.9309 3.0331 0.9691 + 1.3297 -0.0873 0.7222 + -0.8218 -0.9305 -2.7200 +Paramagnetic contribution to J (Hz): + 1.0213 -2.8371 -0.9762 + -1.0932 0.1161 -0.7427 + 0.8275 0.9356 2.5617 +Fermi-contact contribution to J (Hz): + -0.5714 0.0000 0.0000 + 0.0000 -0.5714 0.0000 + 0.0000 0.0000 -0.5714 +Spin-dipolar contribution to J (Hz): + -0.0181 -0.0137 0.0096 + 0.0084 -0.0149 0.0069 + -0.0230 -0.0029 0.0173 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0231 -0.1093 -0.0020 + -0.1093 -0.1118 -0.0927 + -0.0020 -0.0927 0.1349 + +Total spin-spin coupling tensor J (Hz): + -0.5221 0.0731 0.0005 + 0.1356 -0.6692 -0.1062 + -0.0192 -0.0904 -0.5775 + + Diagonalized JT*J matrix: + + J[11,19](DSO) 0.687 -2.321 -2.104 iso= -1.246 + J[11,19](PSO) -0.489 2.217 1.971 iso= 1.233 + J[11,19](FC) -0.571 -0.571 -0.571 iso= -0.571 + J[11,19](SD) -0.009 -0.002 -0.004 iso= -0.005 + J[11,19](SD/FC) -0.059 0.113 -0.053 iso= -0.000 + --------------- --------------- --------------- --------------- + J[11,19](Total) -0.442 -0.564 -0.762 iso= -0.590 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6539 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.2749 3.8147 1.7264 + -1.6265 0.3565 -0.1391 + -0.8781 -0.8916 0.7885 +Paramagnetic contribution to J (Hz): + -2.7517 -3.4934 -1.6832 + 1.8596 -0.5965 0.1565 + 0.8569 0.8824 -1.1104 +Fermi-contact contribution to J (Hz): + -0.3110 0.0000 0.0000 + 0.0000 -0.3110 0.0000 + 0.0000 0.0000 -0.3110 +Spin-dipolar contribution to J (Hz): + 0.0624 -0.0450 -0.0242 + 0.0706 0.0274 0.0189 + 0.0191 0.0306 0.0060 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.5346 0.2626 0.0763 + 0.2626 -0.3166 -0.0748 + 0.0763 -0.0748 -0.2180 + +Total spin-spin coupling tensor J (Hz): + 0.8093 0.5388 0.0953 + 0.5663 -0.8401 -0.0385 + 0.0742 -0.0534 -0.8450 + + Diagonalized JT*J matrix: + + J[11,20](DSO) 1.087 3.577 -0.244 iso= 1.473 + J[11,20](PSO) -1.394 -3.001 -0.063 iso= -1.486 + J[11,20](FC) -0.311 -0.311 -0.311 iso= -0.311 + J[11,20](SD) -0.008 0.067 0.037 iso= 0.032 + J[11,20](SD/FC) -0.178 0.577 -0.399 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,20](Total) -0.803 0.909 -0.981 iso= -0.292 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3770 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.3386 1.4040 1.0251 + 1.1387 -0.3329 1.7709 + 0.6512 1.5611 -1.6598 +Paramagnetic contribution to J (Hz): + 2.3329 -1.2884 -0.9343 + -1.0376 0.3445 -1.6703 + -0.5521 -1.4615 1.6272 +Fermi-contact contribution to J (Hz): + 6.0932 0.0000 0.0000 + 0.0000 6.0932 0.0000 + 0.0000 0.0000 6.0932 +Spin-dipolar contribution to J (Hz): + -0.0014 -0.0242 0.0028 + -0.0195 -0.0140 0.0073 + -0.0051 -0.0050 -0.0266 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0411 -0.1168 -0.0495 + -0.1168 0.0288 -0.0358 + -0.0495 -0.0358 -0.0699 + +Total spin-spin coupling tensor J (Hz): + 6.1271 -0.0254 0.0441 + -0.0352 6.1197 0.0721 + 0.0445 0.0587 5.9640 + + Diagonalized JT*J matrix: + + J[11,21](DSO) -2.746 0.691 -2.276 iso= -1.444 + J[11,21](PSO) 2.634 -0.506 2.177 iso= 1.435 + J[11,21](FC) 6.093 6.093 6.093 iso= 6.093 + J[11,21](SD) -0.028 -0.027 0.013 iso= -0.014 + J[11,21](SD/FC) -0.026 -0.121 0.148 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,21](Total) 5.927 6.129 6.155 iso= 6.070 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2843 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.2422 2.2228 2.0378 + -0.2319 -1.4816 0.1170 + 0.7091 1.1734 -0.8969 +Paramagnetic contribution to J (Hz): + 0.3099 -2.1589 -1.9246 + 0.3142 1.4059 -0.0553 + -0.6023 -1.1306 0.8662 +Fermi-contact contribution to J (Hz): + 3.0373 0.0000 0.0000 + 0.0000 3.0373 0.0000 + 0.0000 0.0000 3.0373 +Spin-dipolar contribution to J (Hz): + -0.0196 -0.0017 0.0087 + -0.0244 0.0005 0.0028 + -0.0091 0.0050 -0.0202 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0687 -0.0576 0.0386 + -0.0576 0.0762 -0.0313 + 0.0386 -0.0313 -0.0074 + +Total spin-spin coupling tensor J (Hz): + 3.0166 0.0045 0.1605 + 0.0004 3.0383 0.0331 + 0.1363 0.0165 2.9791 + + Diagonalized JT*J matrix: + + J[11,22](DSO) -1.940 -1.824 1.143 iso= -0.874 + J[11,22](PSO) 1.844 1.725 -0.987 iso= 0.861 + J[11,22](FC) 3.037 3.037 3.037 iso= 3.037 + J[11,22](SD) -0.022 0.004 -0.022 iso= -0.013 + J[11,22](SD/FC) -0.074 0.095 -0.021 iso= -0.000 + --------------- --------------- --------------- --------------- + J[11,22](Total) 2.847 3.037 3.150 iso= 3.011 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0481 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.5597 0.8085 1.1500 + -0.2240 -2.5494 -0.1600 + 0.8733 2.3686 0.8623 +Paramagnetic contribution to J (Hz): + 2.4964 -0.7732 -1.0861 + 0.2559 2.4671 0.1544 + -0.7287 -2.2888 -0.7641 +Fermi-contact contribution to J (Hz): + -2.9481 0.0000 0.0000 + 0.0000 -2.9481 0.0000 + 0.0000 0.0000 -2.9481 +Spin-dipolar contribution to J (Hz): + 0.0542 0.0392 -0.0141 + 0.0092 0.0012 -0.0055 + 0.0081 0.0043 0.0535 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.6537 0.4607 -0.0959 + 0.4607 0.0648 0.0254 + -0.0959 0.0254 -0.7185 + +Total spin-spin coupling tensor J (Hz): + -2.3035 0.5352 -0.0462 + 0.5018 -2.9643 0.0142 + 0.0567 0.1094 -3.5149 + + Diagonalized JT*J matrix: + + J[11,23](DSO) -2.208 -2.499 0.460 iso= -1.416 + J[11,23](PSO) 2.176 2.393 -0.370 iso= 1.400 + J[11,23](FC) -2.948 -2.948 -2.948 iso= -2.948 + J[11,23](SD) 0.062 -0.004 0.051 iso= 0.036 + J[11,23](SD/FC) 0.899 -0.181 -0.718 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,23](Total) -2.019 -3.239 -3.525 iso= -2.928 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0998 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -6.1896 0.3275 -0.1456 + 0.3767 -4.7082 1.1720 + 0.1717 1.0857 2.4246 +Paramagnetic contribution to J (Hz): + 5.7126 -0.3489 -0.3535 + -0.3823 4.4465 -1.0157 + -0.5935 -0.9658 -2.7368 +Fermi-contact contribution to J (Hz): + 16.1782 0.0000 0.0000 + 0.0000 16.1782 0.0000 + 0.0000 0.0000 16.1782 +Spin-dipolar contribution to J (Hz): + 0.3661 -0.1346 -0.0329 + -0.1239 0.0013 0.0421 + 0.0292 0.0265 0.2047 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.6085 0.4629 0.9362 + 0.4629 0.2534 -0.3098 + 0.9362 -0.3098 0.3548 + +Total spin-spin coupling tensor J (Hz): + 15.4588 0.3069 0.4042 + 0.3335 16.1713 -0.1113 + 0.5436 -0.1634 16.4255 + + Diagonalized JT*J matrix: + + J[12,13](DSO) -4.855 -4.790 1.171 iso= -2.824 + J[12,13](PSO) 4.753 4.502 -1.832 iso= 2.474 + J[12,13](FC) 16.178 16.178 16.178 iso= 16.178 + J[12,13](SD) 0.389 -0.044 0.227 iso= 0.191 + J[12,13](SD/FC) -1.318 0.443 0.875 iso= -0.000 + --------------- --------------- --------------- --------------- + J[12,13](Total) 15.147 16.290 16.619 iso= 16.018 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4545 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.9121 -0.9698 -3.9269 + -0.0607 1.9699 0.8861 + 1.8844 -0.8307 0.0644 +Paramagnetic contribution to J (Hz): + -2.2977 0.6295 3.6378 + -0.2906 -2.2380 -0.8062 + -2.2492 0.9329 -0.4850 +Fermi-contact contribution to J (Hz): + -0.6344 0.0000 0.0000 + 0.0000 -0.6344 0.0000 + 0.0000 0.0000 -0.6344 +Spin-dipolar contribution to J (Hz): + 0.0340 0.0068 0.1287 + -0.0350 -0.0113 -0.0324 + -0.1359 0.0490 0.0308 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.5875 -0.2639 -0.3710 + -0.2639 -0.0555 0.0517 + -0.3710 0.0517 -0.5325 + +Total spin-spin coupling tensor J (Hz): + 0.6015 -0.5974 -0.5315 + -0.6502 -0.9693 0.0992 + -0.8717 0.2029 -1.5567 + + Diagonalized JT*J matrix: + + J[12,14](DSO) 3.255 1.805 -0.113 iso= 1.649 + J[12,14](PSO) -2.497 -2.189 -0.334 iso= -1.674 + J[12,14](FC) -0.634 -0.634 -0.634 iso= -0.634 + J[12,14](SD) 0.041 -0.016 0.028 iso= 0.018 + J[12,14](SD/FC) 0.715 -0.139 -0.576 iso= -0.000 + --------------- --------------- --------------- --------------- + J[12,14](Total) 0.880 -1.175 -1.630 iso= -0.641 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7649 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.3010 -0.6401 -2.0817 + -0.3097 -1.0484 0.6897 + 0.0076 0.0575 -0.9020 +Paramagnetic contribution to J (Hz): + 0.3902 0.5868 2.0300 + 0.2566 1.0113 -0.6600 + -0.0685 -0.0242 0.9372 +Fermi-contact contribution to J (Hz): + 0.7662 0.0000 0.0000 + 0.0000 0.7662 0.0000 + 0.0000 0.0000 0.7662 +Spin-dipolar contribution to J (Hz): + -0.0883 -0.0095 -0.2384 + 0.0560 0.0006 0.0614 + 0.2199 -0.0860 -0.0979 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0191 0.0753 0.2703 + 0.0753 0.0636 -0.1148 + 0.2703 -0.1148 -0.0440 + +Total spin-spin coupling tensor J (Hz): + 0.7479 0.0125 -0.0199 + 0.0782 0.7932 -0.0237 + 0.4293 -0.1674 0.6594 + + Diagonalized JT*J matrix: + + J[12,15](DSO) 0.299 -1.261 -1.289 iso= -0.750 + J[12,15](PSO) -0.187 1.204 1.321 iso= 0.780 + J[12,15](FC) 0.766 0.766 0.766 iso= 0.766 + J[12,15](SD) -0.093 0.007 -0.099 iso= -0.062 + J[12,15](SD/FC) -0.311 0.104 0.207 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,15](Total) 0.475 0.819 0.907 iso= 0.733 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6804 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.0334 -0.1575 -1.2474 + -0.1066 -1.6541 0.7238 + -0.9490 0.6391 0.3732 +Paramagnetic contribution to J (Hz): + 2.0562 0.1211 1.1965 + 0.0702 1.6026 -0.6819 + 0.8978 -0.5965 -0.2715 +Fermi-contact contribution to J (Hz): + 0.7591 0.0000 0.0000 + 0.0000 0.7591 0.0000 + 0.0000 0.0000 0.7591 +Spin-dipolar contribution to J (Hz): + 0.2031 -0.0601 0.0288 + -0.0661 0.0189 0.0197 + -0.0128 0.0433 0.2358 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.4817 0.2216 0.2731 + 0.2216 0.0398 -0.0389 + 0.2731 -0.0389 0.4423 + +Total spin-spin coupling tensor J (Hz): + 0.5032 0.1251 0.2509 + 0.1191 0.7664 0.0227 + 0.2090 0.0471 1.5389 + + Diagonalized JT*J matrix: + + J[12,16](DSO) -1.430 -1.810 -0.075 iso= -1.105 + J[12,16](PSO) 1.489 1.741 0.157 iso= 1.129 + J[12,16](FC) 0.759 0.759 0.759 iso= 0.759 + J[12,16](SD) 0.224 -0.005 0.239 iso= 0.153 + J[12,16](SD/FC) -0.624 0.114 0.511 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,16](Total) 0.418 0.798 1.592 iso= 0.936 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.7554 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.6879 0.4271 2.1377 + 1.0658 1.2299 0.8778 + -3.2783 -0.7280 -0.5831 +Paramagnetic contribution to J (Hz): + -2.1973 -0.1732 -2.2205 + -0.8177 -1.4532 -0.8952 + 3.1572 0.7114 0.2824 +Fermi-contact contribution to J (Hz): + -0.1440 0.0000 0.0000 + 0.0000 -0.1440 0.0000 + 0.0000 0.0000 -0.1440 +Spin-dipolar contribution to J (Hz): + 0.0827 0.0782 -0.0733 + 0.0024 -0.0208 0.0000 + 0.0646 0.0138 0.0606 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.2260 0.0792 -0.0394 + 0.0792 0.0215 0.0399 + -0.0394 0.0399 -0.2474 + +Total spin-spin coupling tensor J (Hz): + 0.6553 0.4113 -0.1955 + 0.3297 -0.3667 0.0225 + -0.0960 0.0370 -0.6316 + + Diagonalized JT*J matrix: + + J[12,17](DSO) 0.910 -0.242 2.667 iso= 1.112 + J[12,17](PSO) -1.200 0.047 -2.215 iso= -1.123 + J[12,17](FC) -0.144 -0.144 -0.144 iso= -0.144 + J[12,17](SD) -0.018 0.054 0.086 iso= 0.041 + J[12,17](SD/FC) -0.002 -0.162 0.164 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,17](Total) -0.453 -0.447 0.557 iso= -0.114 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1469 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.4278 0.3638 2.1648 + 3.3197 0.2921 2.8170 + 0.7883 0.4083 -0.5269 +Paramagnetic contribution to J (Hz): + 0.6029 -0.0808 -1.9896 + -3.0290 -0.3467 -2.6998 + -0.6445 -0.3253 0.3998 +Fermi-contact contribution to J (Hz): + -0.1597 0.0000 0.0000 + 0.0000 -0.1597 0.0000 + 0.0000 0.0000 -0.1597 +Spin-dipolar contribution to J (Hz): + -0.0286 0.0146 0.0612 + 0.0226 -0.0076 0.0098 + -0.0102 -0.0398 0.0340 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2310 -0.1261 0.0215 + -0.1261 0.0302 0.1184 + 0.0215 0.1184 0.2009 + +Total spin-spin coupling tensor J (Hz): + -0.2442 0.1713 0.2578 + 0.1871 -0.1916 0.2454 + 0.1550 0.1615 -0.0518 + + Diagonalized JT*J matrix: + + J[12,18](DSO) 2.794 -1.505 -1.952 iso= -0.221 + J[12,18](PSO) -2.411 1.322 1.745 iso= 0.219 + J[12,18](FC) -0.160 -0.160 -0.160 iso= -0.160 + J[12,18](SD) 0.007 0.040 -0.049 iso= -0.001 + J[12,18](SD/FC) -0.114 0.085 0.029 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,18](Total) 0.116 -0.217 -0.386 iso= -0.163 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5798 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.8059 0.0938 1.7248 + -1.1822 -1.1180 -0.4354 + -0.5074 -0.0023 -1.3266 +Paramagnetic contribution to J (Hz): + -0.6659 -0.1128 -1.6887 + 1.1675 1.0405 0.4317 + 0.5515 -0.0067 1.2637 +Fermi-contact contribution to J (Hz): + -0.0138 0.0000 0.0000 + 0.0000 -0.0138 0.0000 + 0.0000 0.0000 -0.0138 +Spin-dipolar contribution to J (Hz): + 0.0201 -0.0038 0.0097 + -0.0031 0.0035 0.0010 + -0.0118 -0.0038 0.0154 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0508 -0.0437 0.0195 + -0.0437 0.0302 -0.0184 + 0.0195 -0.0184 0.0206 + +Total spin-spin coupling tensor J (Hz): + 0.0956 -0.0665 0.0653 + -0.0615 -0.0575 -0.0212 + 0.0519 -0.0313 -0.0407 + + Diagonalized JT*J matrix: + + J[12,20](DSO) -1.402 -1.250 1.014 iso= -0.546 + J[12,20](PSO) 1.346 1.190 -0.897 iso= 0.546 + J[12,20](FC) -0.014 -0.014 -0.014 iso= -0.014 + J[12,20](SD) 0.017 0.003 0.019 iso= 0.013 + J[12,20](SD/FC) -0.009 -0.010 0.018 iso= -0.000 + --------------- --------------- --------------- --------------- + J[12,20](Total) -0.061 -0.081 0.140 iso= -0.001 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1415 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.4227 0.2368 3.8024 + 0.2100 -4.6822 -0.4174 + 3.5581 -0.3579 -0.0493 +Paramagnetic contribution to J (Hz): + 3.4609 -0.2806 -3.4892 + -0.2508 4.4150 0.3426 + -3.2284 0.2783 -0.0856 +Fermi-contact contribution to J (Hz): + 11.7013 0.0000 0.0000 + 0.0000 11.7013 0.0000 + 0.0000 0.0000 11.7013 +Spin-dipolar contribution to J (Hz): + -0.0851 0.0242 -0.0665 + 0.0262 0.0227 0.0063 + -0.0586 0.0027 -0.0638 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.6674 0.2983 -0.2399 + 0.2983 0.3426 0.0612 + -0.2399 0.0612 0.3248 + +Total spin-spin coupling tensor J (Hz): + 10.9870 0.2787 0.0068 + 0.2838 11.7993 -0.0073 + 0.0312 -0.0157 11.8274 + + Diagonalized JT*J matrix: + + J[13,14](DSO) -3.833 0.216 -4.538 iso= -2.718 + J[13,14](PSO) 3.852 -0.332 4.271 iso= 2.597 + J[13,14](FC) 11.701 11.701 11.701 iso= 11.701 + J[13,14](SD) -0.087 -0.069 0.029 iso= -0.042 + J[13,14](SD/FC) -0.735 0.311 0.424 iso= 0.000 + --------------- --------------- --------------- --------------- + J[13,14](Total) 10.899 11.827 11.888 iso= 11.538 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8221 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.4570 -0.5672 2.3068 + -0.8662 -2.4037 -0.7221 + 0.4468 -0.1497 -2.6682 +Paramagnetic contribution to J (Hz): + -0.3329 0.4883 -2.3054 + 0.7859 2.2930 0.7100 + -0.4639 0.1426 2.4604 +Fermi-contact contribution to J (Hz): + -0.6939 0.0000 0.0000 + 0.0000 -0.6939 0.0000 + 0.0000 0.0000 -0.6939 +Spin-dipolar contribution to J (Hz): + -0.0137 0.0122 0.0550 + -0.0058 -0.0047 -0.0164 + -0.0538 0.0164 -0.0056 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.3340 0.1582 -0.1870 + 0.1582 0.2288 0.0288 + -0.1870 0.0288 0.1048 + +Total spin-spin coupling tensor J (Hz): + -0.9177 0.0915 -0.1305 + 0.0721 -0.5805 0.0004 + -0.2579 0.0382 -0.8026 + + Diagonalized JT*J matrix: + + J[13,15](DSO) -2.559 -3.003 0.947 iso= -1.538 + J[13,15](PSO) 2.425 2.909 -0.913 iso= 1.474 + J[13,15](FC) -0.694 -0.694 -0.694 iso= -0.694 + J[13,15](SD) -0.004 -0.009 -0.011 iso= -0.008 + J[13,15](SD/FC) 0.274 0.128 -0.402 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,15](Total) -0.558 -0.669 -1.074 iso= -0.767 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5390 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.7033 -0.0643 1.9692 + -0.9490 1.6423 -0.8645 + -3.4992 0.8165 -0.1734 +Paramagnetic contribution to J (Hz): + -2.1414 -0.2762 -2.3230 + 0.6250 -1.8846 0.9667 + 3.2520 -0.7495 -0.2382 +Fermi-contact contribution to J (Hz): + -0.6221 0.0000 0.0000 + 0.0000 -0.6221 0.0000 + 0.0000 0.0000 -0.6221 +Spin-dipolar contribution to J (Hz): + 0.0362 -0.0314 -0.1143 + 0.0048 -0.0040 0.0430 + 0.1157 -0.0246 0.0489 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.4768 -0.2254 -0.3300 + -0.2254 -0.0149 0.0375 + -0.3300 0.0375 -0.4623 + +Total spin-spin coupling tensor J (Hz): + 0.4527 -0.5974 -0.7980 + -0.5447 -0.8835 0.1827 + -0.4615 0.0799 -1.4471 + + Diagonalized JT*J matrix: + + J[13,16](DSO) 2.979 1.486 -0.293 iso= 1.391 + J[13,16](PSO) -2.263 -1.845 -0.156 iso= -1.421 + J[13,16](FC) -0.622 -0.622 -0.622 iso= -0.622 + J[13,16](SD) 0.040 -0.009 0.050 iso= 0.027 + J[13,16](SD/FC) 0.599 -0.089 -0.511 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,16](Total) 0.733 -1.079 -1.532 iso= -0.626 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4712 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.7568 -0.1689 -1.4615 + 0.3726 -1.7913 -0.4224 + -1.6425 0.2100 0.6392 +Paramagnetic contribution to J (Hz): + 1.7766 0.1853 1.3467 + -0.3632 1.7076 0.4224 + 1.5241 -0.2238 -0.5697 +Fermi-contact contribution to J (Hz): + 0.0730 0.0000 0.0000 + 0.0000 0.0730 0.0000 + 0.0000 0.0000 0.0730 +Spin-dipolar contribution to J (Hz): + -0.0202 -0.0360 0.0442 + 0.0069 -0.0032 -0.0138 + -0.0104 -0.0037 -0.0001 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1653 0.0051 0.0505 + 0.0051 0.0348 -0.0142 + 0.0505 -0.0142 0.1306 + +Total spin-spin coupling tensor J (Hz): + -0.0926 -0.0145 -0.0202 + 0.0214 0.0208 -0.0280 + -0.0784 -0.0316 0.2730 + + Diagonalized JT*J matrix: + + J[13,17](DSO) -1.793 -2.404 1.288 iso= -0.970 + J[13,17](PSO) 1.711 2.362 -1.159 iso= 0.972 + J[13,17](FC) 0.073 0.073 0.073 iso= 0.073 + J[13,17](SD) 0.000 -0.014 -0.010 iso= -0.008 + J[13,17](SD/FC) 0.023 -0.103 0.080 iso= 0.000 + --------------- --------------- --------------- --------------- + J[13,17](Total) 0.014 -0.085 0.273 iso= 0.067 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.4839 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.0912 -0.0823 -1.8915 + 1.9157 0.4876 -2.1761 + -0.1987 0.1176 1.1438 +Paramagnetic contribution to J (Hz): + 0.0092 0.1596 1.7059 + -1.7963 -0.5986 2.0913 + 0.0091 -0.2220 -1.1424 +Fermi-contact contribution to J (Hz): + 0.1097 0.0000 0.0000 + 0.0000 0.1097 0.0000 + 0.0000 0.0000 0.1097 +Spin-dipolar contribution to J (Hz): + 0.0466 0.0158 -0.0415 + 0.0054 0.0206 0.0054 + -0.0101 0.0178 -0.0028 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0941 0.0888 -0.0446 + 0.0888 0.0594 -0.0940 + -0.0446 -0.0940 0.0347 + +Total spin-spin coupling tensor J (Hz): + 0.1625 0.1818 -0.2718 + 0.2135 0.0786 -0.1733 + -0.2444 -0.1805 0.1431 + + Diagonalized JT*J matrix: + + J[13,18](DSO) -0.359 -0.449 2.530 iso= 0.574 + J[13,18](PSO) 0.208 0.315 -2.254 iso= -0.577 + J[13,18](FC) 0.110 0.110 0.110 iso= 0.110 + J[13,18](SD) 0.027 -0.005 0.042 iso= 0.021 + J[13,18](SD/FC) -0.052 -0.078 0.130 iso= 0.000 + --------------- --------------- --------------- --------------- + J[13,18](Total) -0.066 -0.107 0.557 iso= 0.128 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6862 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.7461 -0.1452 -1.0425 + 1.4875 0.0736 -0.4008 + 0.5444 0.0073 -0.2367 +Paramagnetic contribution to J (Hz): + -0.6430 0.1843 1.0381 + -1.4533 -0.1320 0.3958 + -0.5492 -0.0156 0.1696 +Fermi-contact contribution to J (Hz): + -0.0398 0.0000 0.0000 + 0.0000 -0.0398 0.0000 + 0.0000 0.0000 -0.0398 +Spin-dipolar contribution to J (Hz): + -0.0024 0.0020 -0.0076 + 0.0005 -0.0070 0.0084 + 0.0039 0.0100 0.0058 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1138 0.1436 -0.0262 + 0.1436 0.0716 -0.0313 + -0.0262 -0.0313 0.0422 + +Total spin-spin coupling tensor J (Hz): + -0.0528 0.1847 -0.0382 + 0.1784 -0.0336 -0.0279 + -0.0271 -0.0295 -0.0590 + + Diagonalized JT*J matrix: + + J[13,21](DSO) -0.311 1.171 -0.277 iso= 0.194 + J[13,21](PSO) 0.246 -1.111 0.259 iso= -0.202 + J[13,21](FC) -0.040 -0.040 -0.040 iso= -0.040 + J[13,21](SD) 0.008 -0.005 -0.007 iso= -0.001 + J[13,21](SD/FC) 0.029 0.131 -0.160 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,21](Total) -0.068 0.146 -0.224 iso= -0.048 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0047 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.8338 -0.4296 -0.8480 + -0.3892 0.2439 0.1660 + 2.0874 -0.6081 -0.3349 +Paramagnetic contribution to J (Hz): + -0.6876 0.3831 0.9349 + 0.3272 -0.3182 -0.2072 + -2.0008 0.5780 0.2811 +Fermi-contact contribution to J (Hz): + 0.0426 0.0000 0.0000 + 0.0000 0.0426 0.0000 + 0.0000 0.0000 0.0426 +Spin-dipolar contribution to J (Hz): + -0.0199 -0.0269 0.0071 + 0.0503 0.0153 0.0173 + -0.0047 0.0013 -0.0152 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0538 -0.0428 0.0704 + -0.0428 -0.0350 -0.0095 + 0.0704 -0.0095 -0.0187 + +Total spin-spin coupling tensor J (Hz): + 0.2226 -0.1162 0.1645 + -0.0545 -0.0514 -0.0335 + 0.1524 -0.0383 -0.0452 + + Diagonalized JT*J matrix: + + J[13,23](DSO) 0.030 -0.582 1.295 iso= 0.248 + J[13,23](PSO) -0.119 0.503 -1.109 iso= -0.242 + J[13,23](FC) 0.043 0.043 0.043 iso= 0.043 + J[13,23](SD) 0.021 -0.017 -0.023 iso= -0.007 + J[13,23](SD/FC) -0.044 -0.063 0.108 iso= 0.000 + --------------- --------------- --------------- --------------- + J[13,23](Total) -0.069 -0.118 0.313 iso= 0.042 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4679 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.6150 -1.3979 -6.6590 + -0.3093 -1.1302 2.3163 + 0.0335 0.2524 -0.0052 +Paramagnetic contribution to J (Hz): + 0.3823 1.2063 5.9495 + 0.0322 0.7802 -2.0381 + -1.2672 0.1890 -0.1084 +Fermi-contact contribution to J (Hz): + 10.6314 0.0000 0.0000 + 0.0000 10.6314 0.0000 + 0.0000 0.0000 10.6314 +Spin-dipolar contribution to J (Hz): + 0.0660 -0.1377 -0.4442 + -0.0135 -0.1145 0.1744 + 0.3208 -0.0600 0.0914 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0250 0.0842 0.2751 + 0.0842 0.0995 -0.1262 + 0.2751 -0.1262 -0.1245 + +Total spin-spin coupling tensor J (Hz): + 10.4897 -0.2451 -0.8786 + -0.2065 10.2664 0.3263 + -0.6378 0.2551 10.4848 + + Diagonalized JT*J matrix: + + J[14,15](DSO) -3.650 -1.606 3.506 iso= -0.583 + J[14,15](PSO) 2.497 1.125 -2.568 iso= 0.351 + J[14,15](FC) 10.631 10.631 10.631 iso= 10.631 + J[14,15](SD) 0.018 -0.147 0.171 iso= 0.014 + J[14,15](SD/FC) 0.227 0.146 -0.374 iso= 0.000 + --------------- --------------- --------------- --------------- + J[14,15](Total) 9.724 10.150 11.367 iso= 10.414 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1151 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -6.0120 0.1857 -0.4778 + 0.3088 -5.0066 1.2541 + 0.2759 1.0310 1.7183 +Paramagnetic contribution to J (Hz): + 5.5555 -0.2267 -0.0719 + -0.3330 4.7408 -1.0828 + -0.7171 -0.8920 -2.0041 +Fermi-contact contribution to J (Hz): + 17.8597 0.0000 0.0000 + 0.0000 17.8597 0.0000 + 0.0000 0.0000 17.8597 +Spin-dipolar contribution to J (Hz): + 0.3734 -0.1227 0.0404 + -0.1339 0.0001 0.0241 + -0.0371 0.0485 0.1782 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.6679 0.4765 0.8428 + 0.4765 0.2422 -0.2572 + 0.8428 -0.2572 0.4256 + +Total spin-spin coupling tensor J (Hz): + 17.1087 0.3129 0.3335 + 0.3185 17.8363 -0.0618 + 0.3645 -0.0696 18.1777 + + Diagonalized JT*J matrix: + + J[14,16](DSO) -5.269 -5.119 1.087 iso= -3.100 + J[14,16](PSO) 5.128 4.818 -1.653 iso= 2.764 + J[14,16](FC) 17.860 17.860 17.860 iso= 17.860 + J[14,16](SD) 0.402 -0.045 0.195 iso= 0.184 + J[14,16](SD/FC) -1.225 0.431 0.794 iso= -0.000 + --------------- --------------- --------------- --------------- + J[14,16](Total) 16.895 17.944 18.284 iso= 17.708 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9555 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.7008 -0.0616 0.8423 + 0.2972 -0.2022 0.0408 + -1.4921 0.0889 -0.5437 +Paramagnetic contribution to J (Hz): + -0.5923 0.0710 -0.8711 + -0.3001 0.1497 -0.0356 + 1.4665 -0.0848 0.4940 +Fermi-contact contribution to J (Hz): + -0.0183 0.0000 0.0000 + 0.0000 -0.0183 0.0000 + 0.0000 0.0000 -0.0183 +Spin-dipolar contribution to J (Hz): + 0.0059 0.0084 -0.0042 + -0.0077 -0.0020 0.0091 + 0.0009 -0.0023 0.0059 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0133 -0.0020 0.0034 + -0.0020 0.0078 0.0071 + 0.0034 0.0071 -0.0211 + +Total spin-spin coupling tensor J (Hz): + 0.1095 0.0158 -0.0296 + -0.0126 -0.0650 0.0213 + -0.0212 0.0090 -0.0832 + + Diagonalized JT*J matrix: + + J[14,17](DSO) -0.182 -0.552 0.690 iso= -0.015 + J[14,17](PSO) 0.140 0.514 -0.602 iso= 0.017 + J[14,17](FC) -0.018 -0.018 -0.018 iso= -0.018 + J[14,17](SD) 0.002 0.002 0.006 iso= 0.003 + J[14,17](SD/FC) 0.009 -0.011 0.002 iso= -0.000 + --------------- --------------- --------------- --------------- + J[14,17](Total) -0.050 -0.066 0.077 iso= -0.013 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7381 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.5077 0.0002 1.1630 + 1.5345 -0.3062 0.4318 + 0.0806 0.0372 -0.4286 +Paramagnetic contribution to J (Hz): + -0.3906 0.0332 -1.1401 + -1.5030 0.2447 -0.4281 + -0.0651 -0.0331 0.3769 +Fermi-contact contribution to J (Hz): + -0.0206 0.0000 0.0000 + 0.0000 -0.0206 0.0000 + 0.0000 0.0000 -0.0206 +Spin-dipolar contribution to J (Hz): + -0.0021 0.0051 0.0076 + -0.0080 -0.0117 -0.0018 + -0.0020 -0.0029 0.0059 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0107 0.0131 0.0436 + 0.0131 -0.0037 0.0132 + 0.0436 0.0132 0.0144 + +Total spin-spin coupling tensor J (Hz): + 0.0837 0.0516 0.0740 + 0.0366 -0.0975 0.0151 + 0.0571 0.0144 -0.0520 + + Diagonalized JT*J matrix: + + J[14,18](DSO) -0.687 -0.684 1.144 iso= -0.076 + J[14,18](PSO) 0.669 0.646 -1.084 iso= 0.077 + J[14,18](FC) -0.021 -0.021 -0.021 iso= -0.021 + J[14,18](SD) 0.001 -0.005 -0.004 iso= -0.003 + J[14,18](SD/FC) -0.033 -0.010 0.042 iso= -0.000 + --------------- --------------- --------------- --------------- + J[14,18](Total) -0.071 -0.074 0.079 iso= -0.022 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8799 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.0209 -0.9574 3.1467 + 0.4757 -6.9088 -0.0883 + 11.9880 -2.8217 -1.3033 +Paramagnetic contribution to J (Hz): + 3.0885 0.3671 -2.4063 + -0.8606 5.8284 0.2653 + -9.9827 2.6071 2.5760 +Fermi-contact contribution to J (Hz): + 2.8374 0.0000 0.0000 + 0.0000 2.8374 0.0000 + 0.0000 0.0000 2.8374 +Spin-dipolar contribution to J (Hz): + 0.5968 -0.4208 -1.1391 + -0.0790 -0.0597 0.4857 + 0.9673 -0.1661 0.6551 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -1.3441 1.5463 0.1240 + 1.5463 2.9683 -0.8854 + 0.1240 -0.8854 -1.6240 + +Total spin-spin coupling tensor J (Hz): + 3.1577 0.5353 -0.2747 + 1.0825 4.6656 -0.2227 + 3.0965 -1.2661 3.1411 + + Diagonalized JT*J matrix: + + J[15,16](DSO) -8.435 -6.696 4.898 iso= -3.411 + J[15,16](PSO) 8.524 5.485 -2.516 iso= 3.831 + J[15,16](FC) 2.837 2.837 2.837 iso= 2.837 + J[15,16](SD) 0.794 -0.160 0.558 iso= 0.397 + J[15,16](SD/FC) -2.120 3.567 -1.447 iso= 0.000 + --------------- --------------- --------------- --------------- + J[15,16](Total) 1.601 5.033 4.331 iso= 3.655 + + + +----------------------------------------------------------- + NUCLEUS A = H 17 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7808 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -5.5030 -0.8437 -3.8531 + -0.1994 -2.6347 12.5820 + -0.2110 2.2731 3.3478 +Paramagnetic contribution to J (Hz): + 4.3305 0.2928 3.3853 + -0.2872 2.9722 -10.7223 + 0.0371 -1.1286 -1.6138 +Fermi-contact contribution to J (Hz): + -13.4015 0.0000 0.0000 + 0.0000 -13.4015 0.0000 + 0.0000 0.0000 -13.4015 +Spin-dipolar contribution to J (Hz): + -0.1251 -0.4165 -0.0774 + -0.3203 0.6791 0.3714 + 0.2848 -0.5049 0.7323 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 3.3145 2.2019 -0.6857 + 2.2019 -1.5457 0.5213 + -0.6857 0.5213 -1.7684 + +Total spin-spin coupling tensor J (Hz): + -11.3846 1.2345 -1.2308 + 1.3951 -13.9305 2.7525 + -0.5748 1.1610 -12.7035 + + Diagonalized JT*J matrix: + + J[17,18](DSO) -5.530 8.612 -7.872 iso= -1.597 + J[17,18](PSO) 4.192 -5.853 7.350 iso= 1.896 + J[17,18](FC) -13.401 -13.401 -13.401 iso= -13.401 + J[17,18](SD) -0.272 0.670 0.888 iso= 0.429 + J[17,18](SD/FC) 4.191 -1.304 -2.886 iso= 0.000 + --------------- --------------- --------------- --------------- + J[17,18](Total) -10.820 -11.276 -15.923 iso= -12.673 + + + +----------------------------------------------------------- + NUCLEUS A = H 17 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4988 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.2538 -0.0145 5.6891 + 2.1630 -1.1072 2.5898 + -0.5733 0.1707 -1.5327 +Paramagnetic contribution to J (Hz): + -1.6431 0.1955 -5.1691 + -1.9355 0.7058 -2.5040 + 1.0014 -0.0764 1.3111 +Fermi-contact contribution to J (Hz): + 4.0086 0.0000 0.0000 + 0.0000 4.0086 0.0000 + 0.0000 0.0000 4.0086 +Spin-dipolar contribution to J (Hz): + 0.1591 0.0552 0.0285 + 0.0065 0.0087 0.0161 + 0.0102 -0.1333 0.1295 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0340 0.2094 0.1693 + 0.2094 0.0564 0.2124 + 0.1693 0.2124 -0.0230 + +Total spin-spin coupling tensor J (Hz): + 4.7444 0.4456 0.7178 + 0.4435 3.6723 0.3142 + 0.6077 0.1735 3.8935 + + Diagonalized JT*J matrix: + + J[17,19](DSO) -1.634 -2.788 4.036 iso= -0.129 + J[17,19](PSO) 1.215 2.361 -3.202 iso= 0.125 + J[17,19](FC) 4.009 4.009 4.009 iso= 4.009 + J[17,19](SD) 0.026 0.118 0.153 iso= 0.099 + J[17,19](SD/FC) -0.104 -0.168 0.271 iso= -0.000 + --------------- --------------- --------------- --------------- + J[17,19](Total) 3.511 3.532 5.268 iso= 4.103 + + + +----------------------------------------------------------- + NUCLEUS A = H 17 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5446 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.5619 -1.4369 4.7261 + -3.1203 0.0417 -4.2580 + -0.2397 0.0524 -1.4046 +Paramagnetic contribution to J (Hz): + -0.2557 1.0028 -4.2549 + 2.6732 -0.2023 3.9928 + 0.6233 -0.3210 1.2626 +Fermi-contact contribution to J (Hz): + 2.7541 0.0000 0.0000 + 0.0000 2.7541 0.0000 + 0.0000 0.0000 2.7541 +Spin-dipolar contribution to J (Hz): + 0.1071 -0.0795 0.0222 + -0.0559 0.0328 -0.0414 + 0.0532 0.1100 0.0952 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2554 -0.0934 0.0307 + -0.0934 0.2140 -0.2675 + 0.0307 -0.2675 0.0407 + +Total spin-spin coupling tensor J (Hz): + 2.9121 -0.6070 0.5242 + -0.5964 2.8403 -0.5741 + 0.4676 -0.4262 2.7480 + + Diagonalized JT*J matrix: + + J[17,20](DSO) -2.148 -2.886 4.233 iso= -0.267 + J[17,20](PSO) 1.751 2.506 -3.452 iso= 0.268 + J[17,20](FC) 2.754 2.754 2.754 iso= 2.754 + J[17,20](SD) 0.029 0.076 0.130 iso= 0.078 + J[17,20](SD/FC) -0.120 -0.122 0.242 iso= -0.000 + --------------- --------------- --------------- --------------- + J[17,20](Total) 2.266 2.328 3.906 iso= 2.833 + + + +----------------------------------------------------------- + NUCLEUS A = H 17 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8919 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.2338 -0.1583 1.6821 + 0.9169 -2.4125 2.4807 + 0.9844 -0.0379 0.6837 +Paramagnetic contribution to J (Hz): + 2.1677 0.2078 -1.5076 + -0.8850 2.2733 -2.4260 + -0.8344 0.1423 -0.5148 +Fermi-contact contribution to J (Hz): + -0.5215 0.0000 0.0000 + 0.0000 -0.5215 0.0000 + 0.0000 0.0000 -0.5215 +Spin-dipolar contribution to J (Hz): + -0.0134 0.0017 0.0079 + 0.0162 0.0063 -0.0080 + -0.0271 -0.0208 -0.0097 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0875 -0.0200 -0.1413 + -0.0200 0.0014 -0.1153 + -0.1413 -0.1153 -0.0889 + +Total spin-spin coupling tensor J (Hz): + -0.5135 0.0312 0.0411 + 0.0280 -0.6531 -0.0685 + -0.0184 -0.0317 -0.4511 + + Diagonalized JT*J matrix: + + J[17,21](DSO) 0.144 -2.205 -1.901 iso= -1.321 + J[17,21](PSO) -0.004 2.139 1.791 iso= 1.309 + J[17,21](FC) -0.521 -0.521 -0.521 iso= -0.521 + J[17,21](SD) -0.004 -0.008 -0.005 iso= -0.006 + J[17,21](SD/FC) -0.053 0.088 -0.035 iso= -0.000 + --------------- --------------- --------------- --------------- + J[17,21](Total) -0.439 -0.507 -0.671 iso= -0.539 + + + +----------------------------------------------------------- + NUCLEUS A = H 17 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3488 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.6173 -0.4713 3.0305 + -0.3877 -2.6270 -0.6051 + 0.9221 -0.2546 -0.5945 +Paramagnetic contribution to J (Hz): + 1.6462 0.4382 -2.8526 + 0.3635 2.5444 0.5777 + -0.7331 0.2236 0.6971 +Fermi-contact contribution to J (Hz): + 1.5379 0.0000 0.0000 + 0.0000 1.5379 0.0000 + 0.0000 0.0000 1.5379 +Spin-dipolar contribution to J (Hz): + 0.0190 -0.0059 0.0156 + 0.0119 0.0184 -0.0065 + -0.0343 0.0042 0.0174 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0936 0.0699 -0.1204 + 0.0699 0.2988 0.0548 + -0.1204 0.0548 -0.2051 + +Total spin-spin coupling tensor J (Hz): + 1.4922 0.0309 0.0731 + 0.0576 1.7725 0.0209 + 0.0344 0.0279 1.4527 + + Diagonalized JT*J matrix: + + J[17,22](DSO) -2.819 0.718 -2.738 iso= -1.613 + J[17,22](PSO) 2.722 -0.486 2.651 iso= 1.629 + J[17,22](FC) 1.538 1.538 1.538 iso= 1.538 + J[17,22](SD) 0.027 0.009 0.019 iso= 0.018 + J[17,22](SD/FC) -0.053 -0.259 0.312 iso= 0.000 + --------------- --------------- --------------- --------------- + J[17,22](Total) 1.415 1.520 1.783 iso= 1.572 + + + +----------------------------------------------------------- + NUCLEUS A = H 18 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5467 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.3159 -4.7383 -1.2210 + 1.8774 -2.6640 -0.0080 + -2.0168 1.3284 -1.4531 +Paramagnetic contribution to J (Hz): + -2.5513 4.5065 1.0682 + -2.0409 2.2884 0.0348 + 1.8173 -1.3234 1.0611 +Fermi-contact contribution to J (Hz): + 2.8286 0.0000 0.0000 + 0.0000 2.8286 0.0000 + 0.0000 0.0000 2.8286 +Spin-dipolar contribution to J (Hz): + 0.1440 -0.0358 -0.0153 + 0.0127 0.1071 -0.0852 + 0.0199 0.0551 -0.0292 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0269 -0.0640 -0.3370 + -0.0640 -0.1133 0.0776 + -0.3370 0.0776 0.1403 + +Total spin-spin coupling tensor J (Hz): + 3.7103 -0.3315 -0.5050 + -0.2148 2.4468 0.0193 + -0.5166 0.1378 2.5477 + + Diagonalized JT*J matrix: + + J[18,19](DSO) -1.985 -2.966 4.150 iso= -0.267 + J[18,19](PSO) 1.607 2.571 -3.380 iso= 0.266 + J[18,19](FC) 2.829 2.829 2.829 iso= 2.829 + J[18,19](SD) 0.008 0.090 0.123 iso= 0.074 + J[18,19](SD/FC) -0.115 -0.120 0.235 iso= 0.000 + --------------- --------------- --------------- --------------- + J[18,19](Total) 2.345 2.404 3.956 iso= 2.902 + + + +----------------------------------------------------------- + NUCLEUS A = H 18 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0911 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.4230 -4.2060 -0.6072 + -3.5313 -0.2807 0.5619 + -1.1853 1.2614 -4.8130 +Paramagnetic contribution to J (Hz): + 2.6416 3.7060 0.5585 + 3.0358 0.3731 -0.5195 + 1.1251 -1.2436 4.4818 +Fermi-contact contribution to J (Hz): + 14.7875 0.0000 0.0000 + 0.0000 14.7875 0.0000 + 0.0000 0.0000 14.7875 +Spin-dipolar contribution to J (Hz): + -0.0245 0.0522 -0.0084 + 0.0447 0.0162 0.0001 + -0.0012 -0.0022 0.0483 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.8223 0.1691 -0.3396 + 0.1691 0.5236 0.1611 + -0.3396 0.1611 0.2987 + +Total spin-spin coupling tensor J (Hz): + 14.1594 -0.2787 -0.3967 + -0.2817 15.4198 0.2035 + -0.4010 0.1766 14.8034 + + Diagonalized JT*J matrix: + + J[18,20](DSO) -4.185 -4.970 1.638 iso= -2.506 + J[18,20](PSO) 4.168 4.644 -1.315 iso= 2.499 + J[18,20](FC) 14.788 14.788 14.788 iso= 14.788 + J[18,20](SD) -0.005 0.052 -0.006 iso= 0.013 + J[18,20](SD/FC) -0.818 0.339 0.479 iso= 0.000 + --------------- --------------- --------------- --------------- + J[18,20](Total) 13.948 14.852 15.583 iso= 14.794 + + + +----------------------------------------------------------- + NUCLEUS A = H 18 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.7274 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.2012 -1.8812 0.5392 + 2.0354 -0.4529 1.6553 + 2.2918 -2.3149 1.8842 +Paramagnetic contribution to J (Hz): + -2.0691 1.8283 -0.0983 + -2.0226 0.1484 -1.6457 + -1.8453 2.2545 -1.7574 +Fermi-contact contribution to J (Hz): + -0.3301 0.0000 0.0000 + 0.0000 -0.3301 0.0000 + 0.0000 0.0000 -0.3301 +Spin-dipolar contribution to J (Hz): + 0.0315 0.0219 0.0592 + -0.0377 0.0439 -0.0241 + 0.0206 0.0394 0.0259 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.2172 0.0409 0.3077 + 0.0409 -0.3187 -0.0522 + 0.3077 -0.0522 0.1013 + +Total spin-spin coupling tensor J (Hz): + 0.0508 0.0099 0.8078 + 0.0160 -0.9094 -0.0666 + 0.7749 -0.0732 -0.0761 + + Diagonalized JT*J matrix: + + J[18,21](DSO) 1.947 2.182 -0.497 iso= 1.211 + J[18,21](PSO) -1.888 -1.977 0.187 iso= -1.226 + J[18,21](FC) -0.330 -0.330 -0.330 iso= -0.330 + J[18,21](SD) 0.026 0.033 0.043 iso= 0.034 + J[18,21](SD/FC) 0.178 0.162 -0.340 iso= -0.000 + --------------- --------------- --------------- --------------- + J[18,21](Total) -0.068 0.071 -0.937 iso= -0.312 + + + +----------------------------------------------------------- + NUCLEUS A = H 18 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8217 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.2603 -2.8239 1.3520 + -0.9264 -1.8802 -0.3399 + 1.4153 -1.5784 -2.3298 +Paramagnetic contribution to J (Hz): + 0.3898 2.6902 -1.1486 + 0.7797 1.8019 0.2310 + -1.2328 1.4878 2.2914 +Fermi-contact contribution to J (Hz): + -0.1319 0.0000 0.0000 + 0.0000 -0.1319 0.0000 + 0.0000 0.0000 -0.1319 +Spin-dipolar contribution to J (Hz): + -0.0083 0.0069 0.0023 + 0.0286 0.0052 0.0110 + -0.0340 0.0069 -0.0089 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0334 0.2108 -0.1555 + 0.2108 0.0370 0.0169 + -0.1555 0.0169 -0.0037 + +Total spin-spin coupling tensor J (Hz): + -0.0441 0.0839 0.0502 + 0.0927 -0.1680 -0.0810 + -0.0070 -0.0668 -0.1829 + + Diagonalized JT*J matrix: + + J[18,22](DSO) -2.798 0.966 -2.638 iso= -1.490 + J[18,22](PSO) 2.684 -0.685 2.483 iso= 1.494 + J[18,22](FC) -0.132 -0.132 -0.132 iso= -0.132 + J[18,22](SD) 0.015 -0.032 0.005 iso= -0.004 + J[18,22](SD/FC) 0.230 -0.236 0.006 iso= -0.000 + --------------- --------------- --------------- --------------- + J[18,22](Total) -0.000 -0.119 -0.275 iso= -0.132 + + + +----------------------------------------------------------- + NUCLEUS A = H 18 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1116 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.1368 -0.7621 0.3001 + -0.5214 -0.9497 -0.4850 + 1.1369 -3.0362 -0.1704 +Paramagnetic contribution to J (Hz): + 2.0180 0.7135 -0.2415 + 0.4821 0.8876 0.4233 + -1.0787 2.9169 0.2357 +Fermi-contact contribution to J (Hz): + 0.1840 0.0000 0.0000 + 0.0000 0.1840 0.0000 + 0.0000 0.0000 0.1840 +Spin-dipolar contribution to J (Hz): + -0.0105 0.0135 -0.0359 + -0.0381 -0.0136 0.0038 + 0.0297 0.0216 -0.0251 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0352 0.0480 -0.0612 + 0.0480 0.0303 0.0705 + -0.0612 0.0705 -0.0654 + +Total spin-spin coupling tensor J (Hz): + 0.0900 0.0129 -0.0385 + -0.0295 0.1387 0.0126 + 0.0267 -0.0271 0.1589 + + Diagonalized JT*J matrix: + + J[18,23](DSO) -2.389 -1.990 1.123 iso= -1.086 + J[18,23](PSO) 2.252 1.890 -1.000 iso= 1.047 + J[18,23](FC) 0.184 0.184 0.184 iso= 0.184 + J[18,23](SD) -0.018 0.001 -0.032 iso= -0.016 + J[18,23](SD/FC) 0.060 0.054 -0.115 iso= 0.000 + --------------- --------------- --------------- --------------- + J[18,23](Total) 0.089 0.138 0.160 iso= 0.129 + + + +----------------------------------------------------------- + NUCLEUS A = H 19 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7801 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -6.7072 -1.4949 0.8287 + 6.9265 7.7122 -4.5972 + 1.5579 2.3447 -6.5263 +Paramagnetic contribution to J (Hz): + 5.9555 1.8303 -1.3032 + -5.9985 -5.0697 4.1816 + -1.9735 -2.2607 5.5276 +Fermi-contact contribution to J (Hz): + -13.4726 0.0000 0.0000 + 0.0000 -13.4726 0.0000 + 0.0000 0.0000 -13.4726 +Spin-dipolar contribution to J (Hz): + 0.3955 -0.3613 -0.5994 + 0.3748 0.6489 -0.2292 + -0.5300 0.3815 0.1942 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0013 -0.0188 3.4760 + -0.0188 -1.3130 -0.4524 + 3.4760 -0.4524 1.3120 + +Total spin-spin coupling tensor J (Hz): + -13.8275 -0.0447 2.4021 + 1.2840 -11.4943 -1.0971 + 2.5303 0.0131 -12.9650 + + Diagonalized JT*J matrix: + + J[19,20](DSO) -5.474 8.240 -8.287 iso= -1.840 + J[19,20](PSO) 4.123 -5.476 7.767 iso= 2.138 + J[19,20](FC) -13.473 -13.473 -13.473 iso= -13.473 + J[19,20](SD) -0.282 0.644 0.876 iso= 0.413 + J[19,20](SD/FC) 4.213 -1.286 -2.927 iso= 0.000 + --------------- --------------- --------------- --------------- + J[19,20](Total) -10.892 -11.351 -16.044 iso= -12.762 + + + +----------------------------------------------------------- + NUCLEUS A = H 19 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4468 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.1176 -0.1254 -0.2722 + -1.9726 -2.2832 4.2655 + -2.9564 -2.1248 3.5777 +Paramagnetic contribution to J (Hz): + 0.7352 0.1213 0.0525 + 1.9656 1.8866 -4.0503 + 2.6507 2.2446 -2.7572 +Fermi-contact contribution to J (Hz): + 5.9668 0.0000 0.0000 + 0.0000 5.9668 0.0000 + 0.0000 0.0000 5.9668 +Spin-dipolar contribution to J (Hz): + 0.0280 0.1383 -0.0391 + -0.0225 0.1656 0.0081 + -0.0045 0.0165 0.2087 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0441 -0.1328 -0.2999 + -0.1328 -0.2105 0.1424 + -0.2999 0.1424 0.2543 + +Total spin-spin coupling tensor J (Hz): + 5.5682 0.0013 -0.5586 + -0.1623 5.5252 0.3657 + -0.6100 0.2786 7.2502 + + Diagonalized JT*J matrix: + + J[19,21](DSO) -1.384 -2.778 4.339 iso= 0.059 + J[19,21](PSO) 0.951 2.372 -3.458 iso= -0.045 + J[19,21](FC) 5.967 5.967 5.967 iso= 5.967 + J[19,21](SD) 0.016 0.184 0.202 iso= 0.134 + J[19,21](SD/FC) -0.168 -0.271 0.439 iso= -0.000 + --------------- --------------- --------------- --------------- + J[19,21](Total) 5.381 5.474 7.489 iso= 6.115 + + + +----------------------------------------------------------- + NUCLEUS A = H 19 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6019 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.2449 -2.3982 3.9961 + 0.4936 -0.5321 -1.9998 + -1.7756 -2.9765 1.8862 +Paramagnetic contribution to J (Hz): + 2.8554 2.3226 -3.7682 + -0.5820 0.2893 1.6057 + 1.9448 2.5620 -1.3161 +Fermi-contact contribution to J (Hz): + 1.3508 0.0000 0.0000 + 0.0000 1.3508 0.0000 + 0.0000 0.0000 1.3508 +Spin-dipolar contribution to J (Hz): + 0.0759 -0.0506 0.0222 + 0.0993 -0.0447 -0.0393 + -0.0036 -0.0292 0.0877 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1222 -0.1284 0.0357 + -0.1284 0.3165 -0.1847 + 0.0357 -0.1847 -0.1946 + +Total spin-spin coupling tensor J (Hz): + 0.9150 -0.2546 0.2858 + -0.1175 1.3798 -0.6182 + 0.2013 -0.6284 1.8139 + + Diagonalized JT*J matrix: + + J[19,22](DSO) -3.571 -2.044 3.723 iso= -0.630 + J[19,22](PSO) 3.142 1.694 -3.008 iso= 0.610 + J[19,22](FC) 1.351 1.351 1.351 iso= 1.351 + J[19,22](SD) 0.080 -0.034 0.073 iso= 0.040 + J[19,22](SD/FC) -0.155 -0.029 0.184 iso= -0.000 + --------------- --------------- --------------- --------------- + J[19,22](Total) 0.848 0.938 2.323 iso= 1.370 + + + +----------------------------------------------------------- + NUCLEUS A = H 19 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3878 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.7480 0.1855 -0.3316 + 0.5789 -2.1449 -0.8877 + -2.0234 -1.8706 -0.1381 +Paramagnetic contribution to J (Hz): + 2.6752 -0.1608 0.2459 + -0.5474 2.1041 0.7886 + 1.9097 1.7562 0.2839 +Fermi-contact contribution to J (Hz): + 1.2046 0.0000 0.0000 + 0.0000 1.2046 0.0000 + 0.0000 0.0000 1.2046 +Spin-dipolar contribution to J (Hz): + 0.0011 -0.0218 0.0220 + 0.0010 0.0089 0.0216 + -0.0126 -0.0105 -0.0127 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1089 -0.1340 0.0843 + -0.1340 0.1642 0.1503 + 0.0843 0.1503 -0.2732 + +Total spin-spin coupling tensor J (Hz): + 1.2418 -0.1312 0.0206 + -0.1014 1.3368 0.0728 + -0.0420 0.0253 1.0645 + + Diagonalized JT*J matrix: + + J[19,23](DSO) 0.519 -2.786 -2.764 iso= -1.677 + J[19,23](PSO) -0.322 2.703 2.683 iso= 1.688 + J[19,23](FC) 1.205 1.205 1.205 iso= 1.205 + J[19,23](SD) -0.015 -0.004 0.016 iso= -0.001 + J[19,23](SD/FC) -0.331 0.049 0.282 iso= -0.000 + --------------- --------------- --------------- --------------- + J[19,23](Total) 1.055 1.167 1.421 iso= 1.214 + + + +----------------------------------------------------------- + NUCLEUS A = H 20 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0865 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -4.9641 0.1633 0.2349 + -1.3003 -0.5869 4.0460 + -1.2767 3.5968 -1.9560 +Paramagnetic contribution to J (Hz): + 4.6319 -0.2100 -0.2679 + 1.2962 0.6199 -3.5703 + 1.2466 -3.1003 2.2229 +Fermi-contact contribution to J (Hz): + 12.3211 0.0000 0.0000 + 0.0000 12.3211 0.0000 + 0.0000 0.0000 12.3211 +Spin-dipolar contribution to J (Hz): + 0.0460 -0.0124 0.0024 + 0.0255 0.0111 -0.0409 + -0.0079 -0.0323 -0.0364 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1812 -0.0841 -0.0684 + -0.0841 0.6464 -0.0381 + -0.0684 -0.0381 -0.8283 + +Total spin-spin coupling tensor J (Hz): + 12.2161 -0.1432 -0.0991 + -0.0627 13.0116 0.3967 + -0.1064 0.4262 11.7234 + + Diagonalized JT*J matrix: + + J[20,21](DSO) -3.941 -5.030 1.464 iso= -2.502 + J[20,21](PSO) 3.927 4.696 -1.148 iso= 2.492 + J[20,21](FC) 12.321 12.321 12.321 iso= 12.321 + J[20,21](SD) -0.014 0.048 -0.013 iso= 0.007 + J[20,21](SD/FC) -0.699 0.172 0.526 iso= -0.000 + --------------- --------------- --------------- --------------- + J[20,21](Total) 11.595 12.207 13.149 iso= 12.317 + + + +----------------------------------------------------------- + NUCLEUS A = H 20 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4376 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.4618 3.0567 4.4829 + -0.0260 -1.0431 -0.4883 + -0.5361 3.7258 2.8553 +Paramagnetic contribution to J (Hz): + 1.1753 -2.9637 -4.0282 + 0.1027 0.6809 0.7742 + 0.8898 -3.3844 -2.1760 +Fermi-contact contribution to J (Hz): + 5.3817 0.0000 0.0000 + 0.0000 5.3817 0.0000 + 0.0000 0.0000 5.3817 +Spin-dipolar contribution to J (Hz): + 0.1092 -0.0013 0.0186 + -0.1591 0.1015 0.0602 + 0.0640 0.0306 0.1963 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0512 0.2161 0.2805 + 0.2161 -0.0452 0.2361 + 0.2805 0.2361 0.0956 + +Total spin-spin coupling tensor J (Hz): + 5.1532 0.3078 0.7536 + 0.1336 5.0758 0.5823 + 0.6982 0.6081 6.3529 + + Diagonalized JT*J matrix: + + J[20,22](DSO) -1.385 -2.670 4.406 iso= 0.117 + J[20,22](PSO) 0.941 2.255 -3.516 iso= -0.107 + J[20,22](FC) 5.382 5.382 5.382 iso= 5.382 + J[20,22](SD) 0.020 0.182 0.205 iso= 0.136 + J[20,22](SD/FC) -0.179 -0.257 0.436 iso= -0.000 + --------------- --------------- --------------- --------------- + J[20,22](Total) 4.779 4.891 6.913 iso= 5.527 + + + +----------------------------------------------------------- + NUCLEUS A = H 20 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8219 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.4381 -0.4243 -0.1905 + 0.2971 -2.5637 -0.7232 + -2.0442 1.7101 1.3093 +Paramagnetic contribution to J (Hz): + 2.3179 0.4095 0.1404 + -0.3079 2.4077 0.7249 + 1.9154 -1.7362 -1.1214 +Fermi-contact contribution to J (Hz): + -0.4968 0.0000 0.0000 + 0.0000 -0.4968 0.0000 + 0.0000 0.0000 -0.4968 +Spin-dipolar contribution to J (Hz): + -0.0422 -0.0422 0.0214 + -0.0131 -0.0063 -0.0098 + -0.0012 0.0068 -0.0500 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1840 0.0587 0.1333 + 0.0587 -0.0144 -0.0442 + 0.1333 -0.0442 -0.1695 + +Total spin-spin coupling tensor J (Hz): + -0.4752 0.0017 0.1045 + 0.0349 -0.6735 -0.0523 + 0.0032 -0.0635 -0.5284 + + Diagonalized JT*J matrix: + + J[20,23](DSO) -2.455 0.327 -1.564 iso= -1.231 + J[20,23](PSO) 2.339 -0.196 1.461 iso= 1.201 + J[20,23](FC) -0.497 -0.497 -0.497 iso= -0.497 + J[20,23](SD) -0.033 -0.059 -0.007 iso= -0.033 + J[20,23](SD/FC) 0.204 -0.112 -0.092 iso= 0.000 + --------------- --------------- --------------- --------------- + J[20,23](Total) -0.441 -0.537 -0.700 iso= -0.559 + + + +----------------------------------------------------------- + NUCLEUS A = H 21 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7661 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.4468 -12.2442 -2.8820 + -2.6448 3.1393 1.7383 + 0.3718 -2.4762 -6.0288 +Paramagnetic contribution to J (Hz): + 2.8745 10.2613 2.9979 + 1.2581 -1.5209 -1.3184 + -0.0546 2.6286 4.8428 +Fermi-contact contribution to J (Hz): + -19.3623 0.0000 0.0000 + 0.0000 -19.3623 0.0000 + 0.0000 0.0000 -19.3623 +Spin-dipolar contribution to J (Hz): + 0.6497 -0.4303 0.2650 + 0.3384 0.6577 0.4603 + 0.5354 0.1436 -0.0015 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -1.3236 0.1028 -2.2783 + 0.1028 -1.2730 -1.6985 + -2.2783 -1.6985 2.5968 + +Total spin-spin coupling tensor J (Hz): + -19.6085 -2.3103 -1.8973 + -0.9455 -18.3592 -0.8182 + -1.4257 -1.4025 -17.9531 + + Diagonalized JT*J matrix: + + J[21,22](DSO) -5.238 8.180 -8.278 iso= -1.779 + J[21,22](PSO) 3.897 -5.405 7.705 iso= 2.065 + J[21,22](FC) -19.362 -19.362 -19.362 iso= -19.362 + J[21,22](SD) -0.274 0.691 0.890 iso= 0.435 + J[21,22](SD/FC) 4.072 -1.346 -2.725 iso= 0.000 + --------------- --------------- --------------- --------------- + J[21,22](Total) -16.906 -17.244 -21.771 iso= -18.640 + + + +----------------------------------------------------------- + NUCLEUS A = H 21 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6730 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.2380 1.0986 0.1724 + 0.7993 1.4188 -0.1390 + -2.1533 -5.9312 -1.6811 +Paramagnetic contribution to J (Hz): + 2.0406 -0.7783 -0.3356 + -0.4848 -1.1559 -0.3544 + 1.9146 5.4645 1.6607 +Fermi-contact contribution to J (Hz): + 2.0824 0.0000 0.0000 + 0.0000 2.0824 0.0000 + 0.0000 0.0000 2.0824 +Spin-dipolar contribution to J (Hz): + -0.0067 0.0283 -0.0031 + 0.1046 0.0441 0.1250 + -0.0512 -0.0889 0.0604 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.4800 -0.5704 0.1976 + -0.5704 0.0600 -0.2346 + 0.1976 -0.2346 0.4200 + +Total spin-spin coupling tensor J (Hz): + 1.3983 -0.2217 0.0314 + -0.1513 2.4495 -0.6030 + -0.0923 -0.7903 2.5423 + + Diagonalized JT*J matrix: + + J[21,23](DSO) -2.190 -3.063 2.752 iso= -0.833 + J[21,23](PSO) 2.061 2.670 -2.186 iso= 0.848 + J[21,23](FC) 2.082 2.082 2.082 iso= 2.082 + J[21,23](SD) 0.024 0.045 0.029 iso= 0.033 + J[21,23](SD/FC) -0.638 0.116 0.522 iso= 0.000 + --------------- --------------- --------------- --------------- + J[21,23](Total) 1.339 1.851 3.199 iso= 2.130 + + + +----------------------------------------------------------- + NUCLEUS A = H 22 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4956 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.0155 -0.4192 -0.1335 + 2.3039 -1.2063 -0.1074 + -6.6456 -0.1898 -0.3484 +Paramagnetic contribution to J (Hz): + -0.6699 0.6894 -0.4357 + -1.9948 0.8757 -0.0896 + 6.0499 -0.0506 0.4094 +Fermi-contact contribution to J (Hz): + 5.8443 0.0000 0.0000 + 0.0000 5.8443 0.0000 + 0.0000 0.0000 5.8443 +Spin-dipolar contribution to J (Hz): + 0.2335 0.0360 0.0959 + 0.0018 0.0496 -0.1247 + -0.0814 -0.0390 0.1610 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.3873 -0.1826 -0.3419 + -0.1826 -0.1016 0.1501 + -0.3419 0.1501 0.4890 + +Total spin-spin coupling tensor J (Hz): + 6.0362 0.1236 -0.8150 + 0.1283 5.4617 -0.1716 + -1.0191 -0.1293 6.5554 + + Diagonalized JT*J matrix: + + J[22,23](DSO) -2.848 -1.220 3.530 iso= -0.180 + J[22,23](PSO) 2.512 0.841 -2.738 iso= 0.205 + J[22,23](FC) 5.844 5.844 5.844 iso= 5.844 + J[22,23](SD) 0.219 0.029 0.196 iso= 0.148 + J[22,23](SD/FC) -0.385 -0.053 0.438 iso= 0.000 + --------------- --------------- --------------- --------------- + J[22,23](Total) 5.342 5.441 7.270 iso= 6.018 + + + +----------------------------------------------------------------------------- + SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz) +----------------------------------------------------------------------------- + 10 H 11 H 12 H 13 H 14 H 15 H + 10 H 0.000 2.061 -0.514 -0.263 0.145 0.000 + 11 H 2.061 0.000 6.471 -1.630 0.349 0.000 + 12 H -0.514 6.471 0.000 16.018 -0.641 0.733 + 13 H -0.263 -1.630 16.018 0.000 11.538 -0.767 + 14 H 0.145 0.349 -0.641 11.538 0.000 10.414 + 15 H 0.000 0.000 0.733 -0.767 10.414 0.000 + 16 H 0.033 0.000 0.936 -0.626 17.708 3.655 + 17 H 1.638 5.432 -0.114 0.067 -0.013 0.000 + 18 H -0.500 11.395 -0.163 0.128 -0.022 0.000 + 19 H 0.000 -0.590 0.000 0.000 0.000 0.000 + 20 H 0.074 -0.292 -0.001 0.000 0.000 0.000 + 21 H -3.368 6.070 0.000 -0.048 0.000 0.000 + 22 H -1.612 3.011 0.000 0.000 0.000 0.000 + 23 H 10.561 -2.928 0.000 0.042 0.000 0.000 + 16 H 17 H 18 H 19 H 20 H 21 H + 10 H 0.033 1.638 -0.500 0.000 0.074 -3.368 + 11 H 0.000 5.432 11.395 -0.590 -0.292 6.070 + 12 H 0.936 -0.114 -0.163 0.000 -0.001 0.000 + 13 H -0.626 0.067 0.128 0.000 0.000 -0.048 + 14 H 17.708 -0.013 -0.022 0.000 0.000 0.000 + 15 H 3.655 0.000 0.000 0.000 0.000 0.000 + 16 H 0.000 0.000 0.000 0.000 0.000 0.000 + 17 H 0.000 0.000 -12.673 4.103 2.833 -0.539 + 18 H 0.000 -12.673 0.000 2.902 14.794 -0.312 + 19 H 0.000 4.103 2.902 0.000 -12.762 6.115 + 20 H 0.000 2.833 14.794 -12.762 0.000 12.317 + 21 H 0.000 -0.539 -0.312 6.115 12.317 0.000 + 22 H 0.000 1.572 -0.132 1.370 5.527 -18.640 + 23 H 0.000 0.000 0.129 1.214 -0.559 2.130 + 22 H 23 H + 10 H -1.612 10.561 + 11 H 3.011 -2.928 + 12 H 0.000 0.000 + 13 H 0.000 0.042 + 14 H 0.000 0.000 + 15 H 0.000 0.000 + 16 H 0.000 0.000 + 17 H 1.572 0.000 + 18 H -0.132 0.129 + 19 H 1.370 1.214 + 20 H 5.527 -0.559 + 21 H -18.640 2.130 + 22 H 0.000 6.018 + 23 H 6.018 0.000 + +NMR spin-spin coupling calculation done in 11.7 sec + +Maximum memory used throughout the entire PROP-calculation: 217.5 MB + +-------------------------------- +SUGGESTED CITATIONS FOR THIS RUN +-------------------------------- + +Below you find a list of papers that are relevant to this ORCA run +We neither can nor want to force you to cite these papers, but we appreciate if you do +You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free +The only thing we kindly ask in return is that you cite our papers, +We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. + +Please note that relegating all ORCA citations to the supporting information does *not* help us. +SI sections are not indexed - citations you put there will not count into any citation statistics +But we need these citations in order to attract the funding resources that allow us to do what we are doing + +Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper + +In addition to the list printed below, the program has created the file orca_sscc.bibtex that contains the list in bibtex format +You can import this file easily into all common literature databanks and citation aid programs + + +List of essential papers. We consider these as the minimum necessary citations + + 1. Neese, F. + Software update: the ORCA program system, version 6.0 + WIRES Comput. Molec. Sci. 2025 15(1), e70019 + doi.org/10.1002/wcms.7019 + +List of papers to cite with high priority. The work reported in these papers was absolutely +necessary for this run to complete. +Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers +Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. +Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited + + 1. Neese, F. + An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix + J. Comp. Chem. 2003 24(14), 1740-1747 + doi.org/10.1002/jcc.10318 + 2. Grimme, S.; Bannwarth, C.; Dohm, S.; Hansen, A.; Pisarek, J.; Pracht, P.; Seibert, J.; Neese, F. + Fully Automated Quantum-Chemistry-Based Computation of Spin-Spin-Coupled Nuclear Magnetic Resonance Spectra + Angew. Chem., Int. Ed. 2017 56 , 14763-14769 + doi.org/10.1002/anie.201708266 + 3. Stoychev, G.L.; Auer, A.A.; Neese, F. + Automatic Generation of Auxiliary Basis Sets + J. Theo. Comp. Chem. 2017 13 , 554-562 + doi.org/10.1021/acs.jctc.6b01041 + 4. Stoychev, G.L.; Auer, A.A.; Izsak, R.; Neese, F. + Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals + J. Chem. Theory Comput. 2018 14(2), 619-637 + doi.org/10.1021/acs.jctc.7b01006 + 5. Neese, F. + The SHARK Integral Generation and Digestion System + J. Comp. Chem. 2022 44(3), 381 + doi.org/10.1002/jcc.26942 + +List of suggested additional citations. These are papers that are important in the 'surrounding' of +of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. + + 1. Neese, F. + The ORCA program system + WIRES Comput. Molec. Sci. 2012 2(1), 73-78 + doi.org/10.1002/wcms.81 + 2. Neese, F. + Software update: the ORCA program system, version 4.0 + WIRES Comput. Molec. Sci. 2018 8(1), 1-6 + doi.org/10.1002/wcms.1327 + 3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. + The ORCA quantum chemistry program package + J. Chem. Phys. 2020 152(22), 224108 + doi.org/10.1063/5.0004608 + 4. Neese, F. + Software update: The ORCA program system—Version 5.0 + WIRES Comput. Molec. Sci. 2022 12(1), e1606 + doi.org/10.1002/wcms.1606 + +List of optional additional citations + + 1. Neese, F. + Approximate second-order SCF convergence for spin unrestricted wavefunctions + Chem. Phys. Lett. 2000 325(1-3), 93-98 + doi.org/10.1016/s0009-2614(00)00662-x + +Timings for individual modules: + +Sum of individual times ... 387.960 sec (= 6.466 min) +Startup calculation ... 10.507 sec (= 0.175 min) 2.7 % +SCF iterations ... 137.066 sec (= 2.284 min) 35.3 % +Property integrals ... 12.999 sec (= 0.217 min) 3.4 % +SCF Response ... 214.532 sec (= 3.576 min) 55.3 % +Property calculations ... 12.855 sec (= 0.214 min) 3.3 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 6 minutes 28 seconds 771 msec